Crystallography Open Database

Information card for entry 4033223

Preview

Coordinates	4033223.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H23 B N2 O
Calculated formula	C25 H23 B N2 O
SMILES	[B]12([n]3c(=Cc4n1c(cc4C)C)c(cc3C)C)c1ccccc1Oc1ccccc21
Title of publication	Spiro-BODIPYs with a Diaryl Chelate: Impact on Aggregation and Luminescence.
Authors of publication	Yuan, Kang; Wang, Xiang; Mellerup, Soren K.; Kozin, Igor; Wang, Suning
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	24
Pages of publication	13481 - 13487
a	7.7972 ± 0.0004 Å
b	11.7876 ± 0.0006 Å
c	12.3016 ± 0.0007 Å
α	66.098 ± 0.003°
β	82.745 ± 0.004°
γ	77.286 ± 0.004°
Cell volume	1007.46 ± 0.1 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1037
Residual factor for significantly intense reflections	0.0739
Weighted residual factors for significantly intense reflections	0.2274
Weighted residual factors for all reflections included in the refinement	0.245
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
204809 (current)	2018-01-06	cif/ Updating files of 4033222, 4033223, 4033224, 4033225, 4033226 Original log message: Adding full bibliography for 4033222--4033226.cif.	4033223.cif
203739	2017-11-29	cif/ Adding structures of 4033222, 4033223, 4033224, 4033225, 4033226 via cif-deposit CGI script.	4033223.cif