Crystallography Open Database

Information card for entry 4086211

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Structure parameters

Formula	C20 H43 B3 N2 P2
Calculated formula	C20 H43 B3 N2 P2
SMILES	[P](CN1BN(c2c1cccc2)C[P](C(C)C)(C(C)C)[BH3])(C(C)C)(C(C)C)[BH3]
Title of publication	Synthesis of Pincer Iridium Complexes Bearing a Boron Atom andiPr-Substituted Phosphorus Atoms: Application to Catalytic Transfer Dehydrogenation of Alkanes
Authors of publication	Tanoue, Keita; Yamashita, Makoto
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	16
Pages of publication	4011
a	13.432 ± 0.005 Å
b	11.376 ± 0.004 Å
c	16.95 ± 0.007 Å
α	90°
β	108.481 ± 0.005°
γ	90°
Cell volume	2456.4 ± 1.6 Å³
Cell temperature	93.15 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0934
Residual factor for significantly intense reflections	0.075
Weighted residual factors for significantly intense reflections	0.1366
Weighted residual factors for all reflections included in the refinement	0.1463
Goodness-of-fit parameter for all reflections included in the refinement	1.202
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
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.	4086211.cif
154750	2015-09-06	cif/ Updating files of 4086208, 4086209, 4086210, 4086211 Original log message: Adding full bibliography for 4086208--4086211.cif.	4086211.cif
153411	2015-08-14	cif/ Adding structures of 4086208, 4086209, 4086210, 4086211 via cif-deposit CGI script.	4086211.cif