Crystallography Open Database

Information card for entry 4301562

Preview

Coordinates	4301562.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H66 N3 O3 P3 Se2
Calculated formula	C42 H66 N3 O3 P3 Se2
SMILES	[Se]=P1(N(P(=[Se])(N(P(N1CC)Oc1c(cccc1C(C)C)C(C)C)CC)Oc1c(cccc1C(C)C)C(C)C)CC)Oc1c(cccc1C(C)C)C(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	10.699 ± 0.002 Å
b	13.772 ± 0.003 Å
c	16.16 ± 0.003 Å
α	82.5 ± 0.03°
β	87.05 ± 0.03°
γ	70.99 ± 0.03°
Cell volume	2231.9 ± 0.9 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0918
Weighted residual factors for all reflections included in the refinement	0.096
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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.	4301562.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4301562.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4301562.cif
1054	2010-03-28	cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing.	4301562.cif