Crystallography Open Database

Information card for entry 4301566

Preview

Coordinates	4301566.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H42 N3 O3 P3 S3
Calculated formula	C30 H42 N3 O3 P3 S3
SMILES	P1(=S)(N(P(=S)(N(P(=S)(N1CC)Oc1c(cccc1C)C)CC)Oc1c(cccc1C)C)CC)Oc1c(cccc1C)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	11.547 ± 0.002 Å
b	15.144 ± 0.003 Å
c	19.175 ± 0.004 Å
α	90°
β	101.1 ± 0.03°
γ	90°
Cell volume	3290.4 ± 1.2 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0829
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1522
Weighted residual factors for all reflections included in the refinement	0.1646
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	4301566.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4301566.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4301566.cif
1054	2010-03-28	cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing.	4301566.cif