Crystallography Open Database

Information card for entry 8100162

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Coordinates	8100162.cif

Structure parameters

Formula	C16 H24 N2 O4
Calculated formula	C16 H24 N2 O4
SMILES	[NH3+]C12CC3CC(C1)CC(C3)C2.[O-]c1ccc(N(=O)=O)cc1.O
Title of publication	Crystal structure of 1-adamantylammonium 4-nitrophenolate hydrate, (C~10~H~15~NH~3~)(OC~6~H~4~NO~2~) · H~2~O
Authors of publication	Guo, Wen-Sheng; Guo, Fang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2004
Journal volume	219
Journal issue	4
Pages of publication	383 - 384
a	6.433 ± 0.004 Å
b	11.366 ± 0.002 Å
c	22.406 ± 0.003 Å
α	90°
β	94.77 ± 0.04°
γ	90°
Cell volume	1632.4 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8100162.cif
107867	2014-03-22	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8100162.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8100162.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	8100162.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	8100162.cif
39	2008-01-28	10 files with syntax errors are corrected.	8100162.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	8100162.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8100162.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	8100162.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	8100162.cif