Crystallography Open Database

Information card for entry 4120675

4120674 << 4120675 >> 4120676

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Structure parameters

Formula	C45 H33 B2 F15 N2 Si2
Calculated formula	C45 H33 B2 F15 N2 Si2
SMILES	[Si](C1B(N(c2ccccc2)c2ccccc2)C([Si](C)(C)C)=C(C=1[B](C)(c1c(F)c(F)c(F)c(F)c1F)[n]1ccccc1)c1c(F)c(F)c(F)c(F)c1F)(C)(C)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Borole formation by 1,1-carboboration.
Authors of publication	Ge, Fang; Kehr, Gerald; Daniliuc, Constantin G.; Erker, Gerhard
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	1
Pages of publication	68 - 71
a	11.1344 ± 0.0005 Å
b	11.8923 ± 0.0005 Å
c	17.9487 ± 0.0007 Å
α	91.256 ± 0.002°
β	98.181 ± 0.002°
γ	104.156 ± 0.002°
Cell volume	2277.04 ± 0.17 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.0567
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1286
Weighted residual factors for all reflections included in the refinement	0.1331
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	1.54178 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.	4120675.cif
178983	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/06.	4120675.cif
106661	2014-03-15	cif/ Adding structures of 4120674, 4120675, 4120676, 4120677, 4120678 via cif-deposit CGI script.	4120675.cif