Crystallography Open Database

Information card for entry 7128158

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Structure parameters

Formula	C34 H33 P S
Calculated formula	C34 H33 P S
SMILES	P(c1cccc2cccc(Sc3ccccc3)c12)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Persistent 2<i>c</i>-3<i>e</i> σ-bonded heteronuclear radical cations centered on S/Se and P/As atoms.
Authors of publication	Yang, Wenbang; Wang, Wenqing; Zhang, Leran; Zhang, Li; Ruan, Huapeng; Feng, Zhongtao; Fang, Yong; Wang, Xinping
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	41
Pages of publication	5067 - 5070
a	10.468 ± 0.0004 Å
b	11.2779 ± 0.0004 Å
c	13.2284 ± 0.0005 Å
α	66.285 ± 0.001°
β	69.186 ± 0.001°
γ	78.163 ± 0.001°
Cell volume	1332.98 ± 0.09 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0433
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0974
Weighted residual factors for all reflections included in the refinement	0.1017
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7128158.cif
265855	2021-06-05	cif/ Updating files of 7128158, 7128159, 7128160, 7128161 Original log message: Adding full bibliography for 7128158--7128161.cif.	7128158.cif
264173	2021-04-15	cif/ Adding structures of 7128158, 7128159, 7128160, 7128161 via cif-deposit CGI script.	7128158.cif