Crystallography Open Database

Information card for entry 7703112

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Structure parameters

Formula	C21 H27 B N O4 P
Calculated formula	C21 H27 B N O4 P
Title of publication	Addition reactions and diazomethane capture by the intramolecular P-O-B FLP: tBu<sub>2</sub>POBcat.
Authors of publication	Zhu, Diya; Qu, Zheng-Wang; Stephan, Douglas W.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	3
Pages of publication	901 - 910
a	12.434 ± 0.01 Å
b	12.992 ± 0.01 Å
c	14.929 ± 0.012 Å
α	69.501 ± 0.017°
β	87.98 ± 0.03°
γ	70.6 ± 0.04°
Cell volume	2122 ± 3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1093
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.1155
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
301878 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/70/ Each referenced PubChem compound corresponds to the full crystal structure.	7703112.cif
247739	2020-02-04	cif/ Updating files of 7703107, 7703108, 7703109, 7703110, 7703111, 7703112, 7703113, 7703114, 7703115, 7703116 Original log message: Adding full bibliography for 7703107--7703116.cif.	7703112.cif
246382	2020-01-01	cif/ Adding structures of 7703107, 7703108, 7703109, 7703110, 7703111, 7703112, 7703113, 7703114, 7703115, 7703116 via cif-deposit CGI script.	7703112.cif