Crystallography Open Database

Information card for entry 4347984

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Structure parameters

Formula	C25 H29 O P S2
Calculated formula	C25 H29 O P S2
SMILES	S(c1c(cccc1SC(C)C)CP(=O)(c1ccccc1)c1ccccc1)C(C)C
Title of publication	New Selective Synthesis of Dithiaboroles as a Viable Pathway to Functionalized Benzenedithiolenes and Their Complexes.
Authors of publication	Schlindwein, Simon H.; Bader, Katharina; Sibold, Carlo; Frey, Wolfgang; Neugebauer, Petr; Orlita, Milan; Slageren, Joris van; Gudat, Dietrich
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	12
Pages of publication	6186 - 6194
a	6.3515 ± 0.0012 Å
b	20.724 ± 0.003 Å
c	17.811 ± 0.003 Å
α	90°
β	98.948 ± 0.009°
γ	90°
Cell volume	2315.9 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.1425
Residual factor for significantly intense reflections	0.0945
Weighted residual factors for significantly intense reflections	0.255
Weighted residual factors for all reflections included in the refinement	0.2801
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4347984.cif
232614	2019-11-23	cif/ Adding structures of 4347984 via cif-deposit CGI script.	4347984.cif