Crystallography Open Database

Information card for entry 4347992

Preview

Coordinates	4347992.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H11 Br N2 O
Calculated formula	C12 H11 Br N2 O
SMILES	Brc1cccc(/C=C/2N=C(N(C2=O)C)C)c1
Title of publication	Photophysics, Dynamics, and Energy Transfer in Rigid Mimics of GFP-based Systems.
Authors of publication	Dolgopolova, Ekaterina A.; Rice, Allison M.; Smith, Mark D.; Shustova, Natalia B.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	15
Pages of publication	7257 - 7264
a	7.5315 ± 0.0006 Å
b	8.0931 ± 0.0007 Å
c	20.7005 ± 0.0016 Å
α	91.05 ± 0.002°
β	90.542 ± 0.002°
γ	117.54 ± 0.002°
Cell volume	1118.37 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0553
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0582
Weighted residual factors for all reflections included in the refinement	0.0616
Goodness-of-fit parameter for all reflections included in the refinement	0.995
Diffraction radiation probe	x-ray
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
232623 (current)	2019-11-23	cif/ Adding structures of 4347992 via cif-deposit CGI script.	4347992.cif