Crystallography Open Database

Information card for entry 1547569

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Structure parameters

Formula	C33 H28 P2 S2
Calculated formula	C33 H28 P2 S2
SMILES	S=P(c1ccccc1)(c1ccccc1)[C@H]1c2ccccc2C[C@@H]1P(=S)(c1ccccc1)c1ccccc1.S=P(c1ccccc1)(c1ccccc1)[C@@H]1c2ccccc2C[C@H]1P(=S)(c1ccccc1)c1ccccc1
Title of publication	vic-Diphosphination of Alkenes with Silylphosphine under Visible-Light-Promoted Photoredox Catalysis.
Authors of publication	Otomura, Nobutaka; Okugawa, Yuto; Hirano, Koji; Miura, Masahiro
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	18
Pages of publication	4802 - 4805
a	10.179 ± 0.017 Å
b	10.178 ± 0.017 Å
c	14.35 ± 0.02 Å
α	95.75 ± 0.012°
β	95.75 ± 0.02°
γ	107.27 ± 0.02°
Cell volume	1399 ± 4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0663
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.106
Weighted residual factors for all reflections included in the refinement	0.1099
Goodness-of-fit parameter for all reflections included in the refinement	1.206
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1547569.cif
201720	2017-10-05	cif/ Adding structures of 1547569 via cif-deposit CGI script.	1547569.cif