Crystallography Open Database

Information card for entry 1515186

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Structure parameters

Formula	C27 H24 B F16 N O
Calculated formula	C27 H24 B F16 N O
SMILES	Fc1c(c(F)c(F)c(F)c1F)[B]1(OC(CC1C[NH+]1C(CCCC1(C)C)(C)C)(C(F)(F)F)C(F)(F)F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Frustrated Lewis pair olefin addition reactions: P-, N-, C- and H-based nucleophilic additions to an olefin-tethered borane
Authors of publication	Zhao, Xiaoxi; Stephan, Douglas W.
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	6
Pages of publication	2123
a	11.1705 ± 0.0005 Å
b	16.0049 ± 0.0007 Å
c	15.9286 ± 0.0008 Å
α	90°
β	95.113 ± 0.002°
γ	90°
Cell volume	2836.4 ± 0.2 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0724
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.0827
Weighted residual factors for all reflections included in the refinement	0.0947
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1515186.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515186.cif
110895	2014-04-20	cif/ Adding structures of 1515183, 1515184, 1515185, 1515186, 1515187, 1515188, 1515189, 1515190, 1515191 via cif-deposit CGI script.	1515186.cif