Crystallography Open Database

Information card for entry 4328452

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Structure parameters

Formula	C29 H20 Br P S2
Calculated formula	C29 H20 Br P S2
SMILES	c1cccc2c1c1c(c3c(c4c(cccc4)s3)[P+]1(c1ccccc1)Cc1ccccc1)s2.[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	25.007 ± 0.0007 Å
b	9.949 ± 0.0003 Å
c	19.579 ± 0.0006 Å
α	90°
β	93.64 ± 0.002°
γ	90°
Cell volume	4861.3 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0777
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1317
Weighted residual factors for all reflections included in the refinement	0.1459
Goodness-of-fit parameter for all reflections included in the refinement	1.146
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.	4328452.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4328452.cif
77418	2013-03-26	cif/ Adding structures of 4328452 via cif-deposit CGI script.	4328452.cif