Crystallography Open Database

Information card for entry 7058325

Preview

Coordinates	7058325.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	BF2-BrDHDP
Formula	C15 H18 B Br F2 N2 O2
Calculated formula	C15 H18 B Br F2 N2 O2
Title of publication	New molecular design for blue BODIPYs
Authors of publication	Wu, Zhiyuan; Fujita, Hikaru; Magdaong, Nikki Cecil M.; Diers, James R.; Hood, Don; Allu, Srinivasarao; Niedzwiedzki, Dariusz M.; Kirmaier, Christine; Bocian, David F.; Holten, Dewey; Lindsey, Jonathan S.
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	19
Pages of publication	7233
a	7.1235 ± 0.0002 Å
b	11.0063 ± 0.0003 Å
c	11.5158 ± 0.0003 Å
α	66.4695 ± 0.0011°
β	84.027 ± 0.0012°
γ	83.5531 ± 0.0013°
Cell volume	820.83 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0303
Residual factor for significantly intense reflections	0.0237
Weighted residual factors for significantly intense reflections	0.0588
Weighted residual factors for all reflections included in the refinement	0.0608
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
224832 (current)	2019-11-08	cif/ Updating files of 7058324, 7058325, 7058326 Original log message: Adding full bibliography for 7058324--7058326.cif.	7058325.cif
214741	2019-04-24	cif/ Adding structures of 7058324, 7058325, 7058326 via cif-deposit CGI script.	7058325.cif