Crystallography Open Database

Information card for entry 4122822

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Structure parameters

Formula	C28 H28 O4 P2
Calculated formula	C28 H28 O4 P2
SMILES	c1(ccc(cc1)OC)P(c1ccc(OC)cc1)P(c1ccc(cc1)OC)c1ccc(OC)cc1
Title of publication	Selective dehydrocoupling of phosphines by lithium chloride carbenoids.
Authors of publication	Molitor, Sebastian; Becker, Julia; Gessner, Viktoria H.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	44
Pages of publication	15517 - 15520
a	24.4088 ± 0.0015 Å
b	6.4226 ± 0.0004 Å
c	16.4976 ± 0.001 Å
α	90°
β	107.496 ± 0.002°
γ	90°
Cell volume	2466.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0331
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.0799
Weighted residual factors for all reflections included in the refinement	0.0834
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4122822.cif
179030	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/28.	4122822.cif
127051	2014-11-12	cif/ Updating files of 4122822, 4122823, 4122824 Original log message: Adding full bibliography for 4122822--4122824.cif.	4122822.cif
125686	2014-10-22	cif/ Adding structures of 4122822 via cif-deposit CGI script.	4122822.cif