Crystallography Open Database

Information card for entry 4033222

Preview

Coordinates	4033222.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H29 B N2 O S
Calculated formula	C28 H29 B N2 O S
SMILES	[B]12([n]3c(cc(c3=Cc3n1c(cc3C)C)C)C)c1ccccc1Sc1ccccc21.O=C(C)C
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	7.8293 ± 0.0016 Å
b	12.489 ± 0.003 Å
c	12.762 ± 0.003 Å
α	101.18 ± 0.03°
β	94.22 ± 0.03°
γ	97.69 ± 0.03°
Cell volume	1206.8 ± 0.5 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0785
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1155
Weighted residual factors for all reflections included in the refinement	0.1316
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
256620 (current)	2020-09-22	cif/4 Fixing some Z values and formulae	4033222.cif
204809	2018-01-06	cif/ Updating files of 4033222, 4033223, 4033224, 4033225, 4033226 Original log message: Adding full bibliography for 4033222--4033226.cif.	4033222.cif
203739	2017-11-29	cif/ Adding structures of 4033222, 4033223, 4033224, 4033225, 4033226 via cif-deposit CGI script.	4033222.cif