Crystallography Open Database

Information card for entry 4131297

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Structure parameters

Formula	C45 H60 N O4 P Pd
Calculated formula	C45 H60 N O4 P Pd
SMILES	[Pd]12([P](c3c(c(OC)ccc3OC)[c]32c(cc(cc3C(C)C)C(C)C)C(C)C)(C2CCCCC2)C2CCCCC2)[cH]2cc(N(=O)=O)c3ccccc3[cH]12
Title of publication	The Suzuki-Miyaura Coupling of Nitroarenes.
Authors of publication	Yadav, M. Ramu; Nagaoka, Masahiro; Kashihara, Myuto; Zhong, Rong-Lin; Miyazaki, Takanori; Sakaki, Shigeyoshi; Nakao, Yoshiaki
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	28
Pages of publication	9423 - 9426
a	16.218 ± 0.0008 Å
b	20.5475 ± 0.0009 Å
c	24.1827 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	8058.6 ± 0.6 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0401
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0839
Weighted residual factors for all reflections included in the refinement	0.0876
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4131297.cif
241529	2019-11-25	cif/ Adding structures of 4131297 via cif-deposit CGI script.	4131297.cif