Crystallography Open Database

Information card for entry 4328451

Preview

Structure parameters

Formula	C36 H30 Br Cl12 O3 P S2
Calculated formula	C36 H30 Br Cl12 O3 P S2
SMILES	c1cccc2c1c1c(c3c(c4c(cccc4)s3)[P+]1(c1ccccc1)Cc1cc(c(c(c1)OC)OC)OC)s2.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.[Br-]
Title of publication	Structure-Property Studies Toward the Stimuli-Responsive Behavior of Benzyl-Phospholium Acenes
Authors of publication	Yi Ren; Thomas Baumgartner
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	2669 - 2678
a	13.991 ± 0.0004 Å
b	14.078 ± 0.0004 Å
c	14.341 ± 0.0004 Å
α	67.896 ± 0.001°
β	62.236 ± 0.001°
γ	84.393 ± 0.001°
Cell volume	2305.39 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0865
Residual factor for significantly intense reflections	0.0619
Weighted residual factors for significantly intense reflections	0.1347
Weighted residual factors for all reflections included in the refinement	0.1573
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4328451.cif
179387	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/84.	4328451.cif
77417	2013-03-26	cif/ Adding structures of 4328451 via cif-deposit CGI script.	4328451.cif