Crystallography Open Database

Information card for entry 4124603

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Structure parameters

Formula	C33 H28 B F10 O P
Calculated formula	C33 H28 B F10 O P
SMILES	[BH](c1c2Oc3c(C(c2ccc1)(C)C)cccc3[PH+](C(C)C)C(C)C)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
Title of publication	Facile Reversibility by Design: Tuning Small Molecule Capture and Activation by Single Component Frustrated Lewis Pairs.
Authors of publication	Mo, Zhenbo; Kolychev, Eugene L.; Rit, Arnab; Campos, Jesús; Niu, Haoyu; Aldridge, Simon
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	38
Pages of publication	12227 - 12230
a	19.611 ± 0.0007 Å
b	18.9841 ± 0.0003 Å
c	19.3662 ± 0.0007 Å
α	90°
β	118.974 ± 0.005°
γ	90°
Cell volume	6307.6 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0791
Residual factor for significantly intense reflections	0.068
Weighted residual factors for significantly intense reflections	0.2011
Weighted residual factors for all reflections included in the refinement	0.2187
Goodness-of-fit parameter for all reflections included in the refinement	0.989
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4124603.cif
159597	2015-10-05	cif/ Adding structures of 4124598, 4124599, 4124600, 4124601, 4124602, 4124603 via cif-deposit CGI script.	4124603.cif