Crystallography Open Database

Information card for entry 7157331

Preview

Coordinates	7157331.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 I N3
Calculated formula	C13 H14 I N3
Title of publication	π-Extended push-pull azo-pyrrole photoswitches: synthesis, solvatochromism and optical band gaps.
Authors of publication	Balam-Villarreal, J A; López-Mayorga, B J; Gallardo-Rosas, D; Toscano, R. A.; Carreón-Castro, M P; Basiuk, V. A.; Cortés-Guzmán, F; López-Cortés, J G; Ortega-Alfaro, M C
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	8
Pages of publication	1657 - 1670
a	11.5238 ± 0.001 Å
b	9.5869 ± 0.0009 Å
c	12.6216 ± 0.0011 Å
α	90°
β	106.002 ± 0.003°
γ	90°
Cell volume	1340.4 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0453
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.07
Weighted residual factors for all reflections included in the refinement	0.077
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
249022 (current)	2020-03-05	cif/ Updating files of 7157330, 7157331, 7157332, 7157333 Original log message: Adding full bibliography for 7157330--7157333.cif.	7157331.cif
247538	2020-02-04	cif/ Adding structures of 7157330, 7157331, 7157332, 7157333 via cif-deposit CGI script.	7157331.cif