Crystallography Open Database

Information card for entry 4033225

Preview

Coordinates	4033225.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H23 B N2
Calculated formula	C25 H23 B N2
SMILES	[B]12([n]3c(cc(c3=Cc3n1c(cc3C)C)C)C)c1ccccc1c1ccccc21
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	8.6859 ± 0.0002 Å
b	15.3055 ± 0.0003 Å
c	15.4712 ± 0.0003 Å
α	90.457 ± 0.001°
β	96.07 ± 0.001°
γ	99.711 ± 0.001°
Cell volume	2015.24 ± 0.07 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0573
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1164
Weighted residual factors for all reflections included in the refinement	0.1254
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
252331 (current)	2020-05-25	cif/4 Fixing some Z values and formulae	4033225.cif
204809	2018-01-06	cif/ Updating files of 4033222, 4033223, 4033224, 4033225, 4033226 Original log message: Adding full bibliography for 4033222--4033226.cif.	4033225.cif
203739	2017-11-29	cif/ Adding structures of 4033222, 4033223, 4033224, 4033225, 4033226 via cif-deposit CGI script.	4033225.cif