Crystallography Open Database

Information card for entry 1546038

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Structure parameters

Formula	C32 H38 P2 S2
Calculated formula	C32 H38 P2 S2
SMILES	S=P(C1CCCCC1)(C(=C\P(=S)(c1ccccc1)c1ccccc1)\c1ccccc1)C1CCCCC1
Title of publication	Brønsted Base Mediated Stereoselective Diphosphination of Terminal Alkynes with Diphosphanes
Authors of publication	Okugawa, Yuto; Hirano, Koji; Miura, Masahiro
Journal of publication	Organic Letters
Year of publication	2017
a	9.9187 ± 0.001 Å
b	11.151 ± 0.011 Å
c	15.866 ± 0.015 Å
α	73.63 ± 0.05°
β	73.24 ± 0.05°
γ	67.98 ± 0.04°
Cell volume	1528 ± 2 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.0511
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.0944
Weighted residual factors for all reflections included in the refinement	0.1026
Goodness-of-fit parameter for all reflections included in the refinement	1.113
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	1546038.cif
196696	2017-05-18	cif/ Adding structures of 1546038 via cif-deposit CGI script.	1546038.cif