Crystallography Open Database

Information card for entry 4088630

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Structure parameters

Formula	C56 H120 B6 N2 P4
Calculated formula	C56 H120 B6 N2 P4
SMILES	[BH2]1[N]([BH2][N]1(CC[P]([BH3])(C1CCCCC1)C1CCCCC1)CC[P]([BH3])(C1CCCCC1)C1CCCCC1)(CC[P]([BH3])(C1CCCCC1)C1CCCCC1)CC[P]([BH3])(C1CCCCC1)C1CCCCC1
Title of publication	Selective Hydrogenation of Amides to Amines and Alcohols Catalyzed by Improved Iron Pincer Complexes
Authors of publication	Schneck, Felix; Assmann, Maik; Balmer, Markus; Harms, Klaus; Langer, Robert
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	11
Pages of publication	1931
a	31.699 ± 0.0019 Å
b	11.9893 ± 0.0007 Å
c	17.2979 ± 0.001 Å
α	90°
β	105.538 ± 0.003°
γ	90°
Cell volume	6333.8 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0822
Residual factor for significantly intense reflections	0.0696
Weighted residual factors for significantly intense reflections	0.1827
Weighted residual factors for all reflections included in the refinement	0.1955
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4088630.cif
237728	2019-11-24	cif/ Adding structures of 4088630 via cif-deposit CGI script.	4088630.cif