Crystallography Open Database

Information card for entry 4513990

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Structure parameters

Formula	C30 H30 O4 P2
Calculated formula	C30 H30 O4 P2
SMILES	P(c1ccc(OC)cc1)(/C=C\P(c1ccc(OC)cc1)c1ccc(OC)cc1)c1ccc(OC)cc1
Title of publication	Iron/Zinc-Co-catalyzed Directed Arylation and Alkenylation of C(sp3)–H Bonds with Organoborates
Authors of publication	Ilies, Laurean; Itabashi, Yuki; Shang, Rui; Nakamura, Eiichi
Journal of publication	ACS Catalysis
Year of publication	2016
Pages of publication	89
a	24.0185 ± 0.0009 Å
b	5.3968 ± 0.0002 Å
c	20.965 ± 0.0006 Å
α	90°
β	94.688 ± 0.002°
γ	90°
Cell volume	2708.46 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2505
Residual factor for significantly intense reflections	0.1068
Weighted residual factors for significantly intense reflections	0.2531
Weighted residual factors for all reflections included in the refinement	0.3251
Goodness-of-fit parameter for all reflections included in the refinement	0.887
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4513990.cif
188778	2016-12-01	cif/ Adding structures of 4513990 via cif-deposit CGI script.	4513990.cif