Crystallography Open Database

Information card for entry 7229949

Preview

Coordinates	7229949.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H9 N3 O
Calculated formula	C11 H9 N3 O
SMILES	C(=O)(Nc1cnccc1)c1ncccc1
Title of publication	Ultrafast dynamics of the ESIPT photoswitch N-(3-pyridinyl)-2-pyridinecarboxamide.
Authors of publication	Böhnke, Hendrik; Bahrenburg, Julia; Ma, Xiaonan; Röttger, Katharina; Näther, Christian; Rode, Michał F; Sobolewski, Andrzej L.; Temps, Friedrich
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2018
Journal volume	20
Journal issue	4
Pages of publication	2646 - 2655
a	5.7147 ± 0.0004 Å
b	8.3019 ± 0.0006 Å
c	20.1261 ± 0.0014 Å
α	90°
β	94.12 ± 0.005°
γ	90°
Cell volume	952.37 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0631
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.1058
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
230916 (current)	2019-11-17	cif/ Updating files of 7229949 Original log message: Adding full bibliography for 7229949.cif.	7229949.cif
205067	2018-01-11	cif/ Adding structures of 7229949 via cif-deposit CGI script.	7229949.cif