Crystallography Open Database

Information card for entry 7043783

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Structure parameters

Formula	C21 H27 B N O3 P
Calculated formula	C21 H27 B N O3 P
SMILES	C(=O)(P(c1ccccc1)c1ccccc1)N(B1OC(C(O1)(C)C)(C)C)CC
Title of publication	The Phosphinoboration of Carbodiimides, Isocyanates, Isothiocyanates and CO2
Authors of publication	Geier, Stephen; LaFortune, James; Zhu, Diya; Kosnik, Stephanie C.; Macdonald, Charles L. B.; Stephan, Douglas W.; Westcott, Steve
Journal of publication	Dalton Trans.
Year of publication	2017
a	6.2343 ± 0.001 Å
b	9.4532 ± 0.0013 Å
c	17.992 ± 0.003 Å
α	86.725 ± 0.005°
β	89.957 ± 0.006°
γ	84.737 ± 0.005°
Cell volume	1054.1 ± 0.3 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0483
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0881
Weighted residual factors for all reflections included in the refinement	0.0952
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
301850 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure.	7043783.cif
199023	2017-07-25	cif/ Adding structures of 7043780, 7043781, 7043782, 7043783, 7043784, 7043785 via cif-deposit CGI script.	7043783.cif