Crystallography Open Database

Information card for entry 7058332

Preview

Coordinates	7058332.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Fujita38-2
Formula	C14 H16 Br N O4
Calculated formula	C14 H16 Br N O4
Title of publication	Annulated bacteriochlorins for near-infrared photophysical studies
Authors of publication	Fujita, Hikaru; Jing, Haoyu; Krayer, Michael; Allu, Srinivasarao; Veeraraghavaiah, Gorre; Wu, Zhiyuan; Jiang, Jianbing; Diers, James R.; Magdaong, Nikki Cecil M.; Mandal, Amit K.; Roy, Arpita; 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	7209
a	9.6116 ± 0.0005 Å
b	21.6883 ± 0.0012 Å
c	7.1486 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1490.19 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0531
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.0938
Goodness-of-fit parameter for all reflections included in the refinement	1.138
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
224837 (current)	2019-11-08	cif/ Updating files of 7058332, 7058333, 7058334 Original log message: Adding full bibliography for 7058332--7058334.cif.	7058332.cif
214761	2019-04-25	cif/ Adding structures of 7058332, 7058333, 7058334 via cif-deposit CGI script.	7058332.cif