Crystallography Open Database

Information card for entry 7028479

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Structure parameters

Formula	C35 H44 B2 F2 O2
Calculated formula	C35 H44 B2 F2 O2
SMILES	O1C(=C(c2ccc(cc2)B(c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)C(=[O][B]1(F)F)C)C.CC1CCCC1
Title of publication	Triarylborane conjugated acacH ligands and their BF2 complexes: facile synthesis and intriguing optical properties.
Authors of publication	Kumar, George Rajendra; Thilagar, Pakkirisamy
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	10
Pages of publication	3871 - 3879
a	8.714 ± 0.002 Å
b	15.194 ± 0.004 Å
c	23.608 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	3125.7 ± 1.4 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0683
Residual factor for significantly intense reflections	0.0666
Weighted residual factors for significantly intense reflections	0.1949
Weighted residual factors for all reflections included in the refinement	0.1972
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7028479.cif
179990	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/84.	7028479.cif
105335	2014-03-12	cif/ Adding structures of 7028478, 7028479, 7028480 via cif-deposit CGI script.	7028479.cif