Crystallography Open Database

Information card for entry 4301567

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Coordinates	4301567.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H66 N3 O3 P3 Se3
Calculated formula	C42 H66 N3 O3 P3 Se3
SMILES	P1(N(P(N(P(N1CC)(=[Se])Oc1c(C(C)C)cccc1C(C)C)CC)(=[Se])Oc1c(C(C)C)cccc1C(C)C)CC)(=[Se])Oc1c(C(C)C)cccc1C(C)C
Title of publication	Conformational and Isomeric Preferences of Six-Membered Inorganic Heterocycles [EtNP(E)(OR)]3 (E = Lone Pair, O, S, or Se): A Synthetic, Spectroscopic, Structural, and Computational Study
Authors of publication	Ramaswamy Murugavel; Ganesan Prabusankar; Ashish Sharma; Raghavan B. Sunoj; Ray J. Butcher
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	2048 - 2059
a	18.652 ± 0.003 Å
b	9.85 ± 0.0018 Å
c	25.85 ± 0.05 Å
α	90°
β	93.452 ± 0.016°
γ	90°
Cell volume	4741 ± 9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0877
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0878
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179053 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/15.	4301567.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4301567.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4301567.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4301567.cif
1054	2010-03-28	cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing.	4301567.cif