Crystallography Open Database

Information card for entry 2241061

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Structure parameters

Chemical name	(2-{[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl](5-methyl-2<i>H</i>-pyrrol-2-ylidene)methyl}-5-methyl-1<i>H</i>-pyrrolido-κ^2^<i>N</i>,<i>N</i>')difluoridoboron
Formula	C25 H31 B F2 N2 O
Calculated formula	C25 H31 B F2 N2 O
SMILES	F[B]1(F)[n]2c(=C(c3cc(c(O)c(c3)C(C)(C)C)C(C)(C)C)c3n1c(cc3)C)ccc2C
Title of publication	Crystal structure of (2-{[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl](5-methyl-2<i>H</i>-pyrrol-2-ylidene)methyl}-5-methyl-1<i>H</i>-pyrrolido-κ^2^<i>N</i>,<i>N</i>')difluoridoboron
Authors of publication	Morimoto, Yukio; Ogawa, Keizo; Uto, Yoshihiro; Nagasawa, Hideko; Hori, Hitoshi
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	9
Pages of publication	o694 - o695
a	9.2518 ± 0.0002 Å
b	10.0975 ± 0.0002 Å
c	12.5142 ± 0.0003 Å
α	79.364 ± 0.006°
β	89.613 ± 0.006°
γ	83.367 ± 0.006°
Cell volume	1141.17 ± 0.05 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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 significantly intense reflections	0.0396
Weighted residual factors for all reflections included in the refinement	0.1145
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301807 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure.	2241061.cif 2241061.hkl
181911	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10.	2241061.cif 2241061.hkl
153798	2015-08-30	cif/ hkl/ Adding structures of 2241061 via cif-deposit CGI script.	2241061.cif 2241061.hkl