Crystallography Open Database

Information card for entry 7152229

Preview

Coordinates	7152229.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H20 B F2 N3 O
Calculated formula	C23 H20 B F2 N3 O
SMILES	[B]1(F)(F)[n]2cccc2=C(c2ccc(c3ccc(C=O)[nH]3)n12)c1c(cc(cc1C)C)C
Title of publication	Synthesis of pyrrolyldipyrrinato BF(2) complexes by oxidative nucleophilic substitution of boron dipyrromethene with pyrrole.
Authors of publication	Zhang, Min; Hao, Erhong; Zhou, Jinyuan; Yu, Changjiang; Bai, Guifeng; Wang, Fengyun; Jiao, Lijuan
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	10
Pages of publication	2139 - 2145
a	36.086 ± 0.017 Å
b	13.768 ± 0.007 Å
c	7.995 ± 0.004 Å
α	90°
β	95.653 ± 0.006°
γ	90°
Cell volume	3953 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.315
Residual factor for significantly intense reflections	0.2648
Weighted residual factors for significantly intense reflections	0.7374
Weighted residual factors for all reflections included in the refinement	0.7801
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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
180308 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/22.	7152229.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152229.cif
118240	2014-06-27	cif/7 Fixing a few Z/formula values	7152229.cif
37726	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 7152227, 7152228, 7152229, 7152230 via cif-deposit CGI script.	7152229.cif