Crystallography Open Database

Information card for entry 1548376

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Structure parameters

Formula	C32 H13 B Cl3 F15 N2 O
Calculated formula	C32 H13 B Cl3 F15 N2 O
SMILES	ClC(Cl)Cl.Fc1c(c(F)c(F)c(F)c1F)[B](NC(=O)c1c[n+](Cc2ccccc2)ccc1)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Reactions of biologically inspired hydride sources with B(C6F5)3
Authors of publication	Lewis C. Wilkins; Nicolo Santi; Louis Y. P. Luk; Rebecca L. Melen
Journal of publication	Philosophical Transactions of the Royal Society A
Year of publication	2017
Journal volume	375
Pages of publication	1 - 12
a	12.5821 ± 0.0009 Å
b	12.6326 ± 0.0008 Å
c	12.9076 ± 0.0008 Å
α	88.937 ± 0.005°
β	79.854 ± 0.005°
γ	66.759 ± 0.006°
Cell volume	1852.7 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0662
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1253
Weighted residual factors for all reflections included in the refinement	0.1409
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1548376.cif
203939	2017-12-04	cif/ Adding structures of 1548376 via cif-deposit CGI script.	1548376.cif