Crystallography Open Database

Information card for entry 7706114

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Structure parameters

Formula	C29 H42 B F4 N2 P
Calculated formula	C29 H42 B F4 N2 P
Title of publication	Proton transfer vs. oligophosphine formation by P-C/P-H σ-bond metathesis: decoding the competing Brønsted and Lewis type reactivities of imidazolio-phosphines.
Authors of publication	Cicač-Hudi, Mario; Feil, Christoph M.; Birchall, Nicholas; Nieger, Martin; Gudat, Dietrich
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	47
Pages of publication	17401 - 17413
a	9.4999 ± 0.0003 Å
b	19.6312 ± 0.0007 Å
c	16.2528 ± 0.0006 Å
α	90°
β	100.794 ± 0.002°
γ	90°
Cell volume	2977.43 ± 0.18 Å³
Cell temperature	135 ± 2 K
Ambient diffraction temperature	135 ± 2 K
Number of distinct elements	6
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	0.0851
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.145
Weighted residual factors for all reflections included in the refinement	0.169
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	Yes
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.	7706114.cif
259993	2020-12-19	cif/ Adding structures of 7706108, 7706109, 7706110, 7706111, 7706112, 7706113, 7706114, 7706115, 7706116, 7706117, 7706118, 7706119 via cif-deposit CGI script.	7706114.cif