Crystallography Open Database

Information card for entry 4029783

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Structure parameters

Formula	C25 H33 B F3 N
Calculated formula	C25 H33 B F3 N
SMILES	C1(C(CC(C)(C)N1c1c(cccc1C(C)C)C(C)C)(c1ccccc1)C)=[B](F)(F)F
Title of publication	CAAC Boranes. Synthesis and characterization of cyclic (alkyl) (amino) carbene borane complexes from BF₃ and BH₃.
Authors of publication	Monot, Julien; Fensterbank, Louis; Malacria, Max; Lacôte, Emmanuel; Geib, Steven J.; Curran, Dennis P.
Journal of publication	Beilstein journal of organic chemistry
Year of publication	2010
Journal volume	6
Pages of publication	709 - 712
a	8.3106 ± 0.0011 Å
b	16.12 ± 0.002 Å
c	16.9678 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2273.1 ± 0.5 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P b c 21
Hall space group symbol	P 2c -2b
Residual factor for all reflections	0.0867
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for all reflections	0.1161
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1157
Goodness-of-fit parameter for all reflections included in the refinement	0.9218
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4029783.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4029783.cif
120303	2014-07-14	cif/ Adding structures of 4029783 via cif-deposit CGI script.	4029783.cif