Crystallography Open Database

Information card for entry 4510415

Preview

Coordinates	4510415.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 Cl N O2
Calculated formula	C16 H18 Cl N O2
Title of publication	Crystal Engineering Approach toward Selective Formation of an Asymmetric Supramolecular Synthon in Primary Ammonium Monocarboxylate (PAM) Salts and Their Gelation Studies
Authors of publication	Adalder, Tapas Kumar; Dastidar, Parthasarathi
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	5
Pages of publication	2254
a	9.1044 ± 0.0004 Å
b	6.1014 ± 0.0003 Å
c	14.0785 ± 0.0006 Å
α	90°
β	102.464 ± 0.001°
γ	90°
Cell volume	763.62 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0381
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.1092
Goodness-of-fit parameter for all reflections included in the refinement	1.115
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	4510414
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179651 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/04.	4510415.cif
115649	2014-06-05	cif/ Updating files of 4510410, 4510411, 4510412, 4510413, 4510414, 4510415, 4510416, 4510417, 4510418, 4510419, 4510420, 4510421, 4510422, 4510423, 4510424, 4510425, 4510426, 4510427, 4510428, 4510429, 4510430, 4510431, 4510432, 4510433, 4510434, 4510435, 4510436, 4510437, 4510438, 4510439, 4510440, 4510441 Original log message: Adding full bibliography for 4510410--4510441.cif.	4510415.cif
112050	2014-04-29	cod/ (saulius@koala.ibt.lt) Marking 392 files as duplicates of the COD entries (with smaller COD IDs) that had identical title, cell constants and coordinates: mysql -u cod_reader cod -e ' select d1.file, d2.file from data as d1 join data as d2 on ( d1.title = d2.title or d1.title = substr(d2.title,1,length(d2.title)-1) or d2.title = substr(d1.title,1,length(d1.title)-1)) and d1.file < d2.file and d1.a = d2.a and d1.b = d2.b and d1.c = d2.c and d1.vol = d2.vol and (d1.calcformula = d2.calcformula or d1.calcformula is null or d2.calcformula is null) and d1.duplicateof is null and d2.duplicateof is null and d1.optimal is null and d2.optimal is null order by d1.file, d2.file' -NB \ \| xargs -i bash -c ' F1=$(echo {} \| awk "{print \$1}" \| codid2file); F2=$(echo {} \| awk "{print \$2}"\| codid2file); true echo === {} ===; if diff -q <(cif2ref $F1) <(cif2ref $F2) >& /dev/null; then CODID=$(echo {} \| awk "{print \$1}"); echo $CODID is the main entry for $F2; echo "_cod_duplicate_entry $CODID" >> $F2; fi' The localhost `cod` database's table `data` was loaded with the last night's COD `data` dump.	4510415.cif
109581	2014-04-17	cif/ Adding structures of 4510410, 4510411, 4510412, 4510413, 4510414, 4510415, 4510416, 4510417, 4510418, 4510419, 4510420, 4510421, 4510422, 4510423, 4510424, 4510425, 4510426, 4510427, 4510428, 4510429, 4510430, 4510431, 4510432, 4510433, 4510434, 4510435, 4510436, 4510437, 4510438, 4510439, 4510440, 4510441 via cif-deposit CGI script.	4510415.cif