Crystallography Open Database

Information card for entry 7028478

Preview

Coordinates	7028478.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H33 B O2
Calculated formula	C29 H33 B O2
SMILES	OC(=C(\c1ccc(cc1)B(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)C(=O)C)\C
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	13.3757 ± 0.0008 Å
b	11.6597 ± 0.0006 Å
c	16.498 ± 0.0009 Å
α	90°
β	109.092 ± 0.003°
γ	90°
Cell volume	2431.4 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.094
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1124
Weighted residual factors for all reflections included in the refinement	0.1317
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
209454 (current)	2018-08-07	cif/7/02/ Removing duplicate rows from the ATOM_TYPE loop in entries 7020557, 7020861, 7023299, 7023301, 7025796, 7026763, 7027855, 7028009, 7028478, 7029206.	7028478.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.	7028478.cif
105335	2014-03-12	cif/ Adding structures of 7028478, 7028479, 7028480 via cif-deposit CGI script.	7028478.cif