Crystallography Open Database

Information card for entry 7112939

Preview

Coordinates	7112939.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H35 B2 Cl3 F4 N2 O4
Calculated formula	C49 H35 B2 Cl3 F4 N2 O4
SMILES	F[B]1(F)[O]=C(c2ccc(N(c3ccccc3)c3ccccc3)cc2)C=C(O1)c1cccc(c1)C1=[O][B](F)(F)OC(=C1)c1ccc(N(c2ccccc2)c2ccccc2)cc1.ClC(Cl)Cl
Title of publication	Organogel based on β-diketone-boron difluoride without alkyl chain and H-bonding unit directed by optimally balanced π-π interaction.
Authors of publication	Zhang, Xiaofei; Lu, Ran; Jia, Junhui; Liu, Xingliang; Xue, Pengchong; Xu, Defang; Zhou, Huipeng
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	44
Pages of publication	8419 - 8421
a	12.605 ± 0.003 Å
b	13.784 ± 0.003 Å
c	14.618 ± 0.003 Å
α	67.16 ± 0.03°
β	85.78 ± 0.03°
γ	88.08 ± 0.03°
Cell volume	2334.3 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.2266
Residual factor for significantly intense reflections	0.1712
Weighted residual factors for significantly intense reflections	0.455
Weighted residual factors for all reflections included in the refinement	0.4876
Goodness-of-fit parameter for all reflections included in the refinement	1.731
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
180243 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/29.	7112939.cif
112172	2014-04-30	cif/ Adding structures of 7112939 via cif-deposit CGI script.	7112939.cif