Crystallography Open Database

Information card for entry 7246468

Preview

Coordinates	7246468.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H20 N2 O4
Calculated formula	C17 H20 N2 O4
Title of publication	Unusual single crystal to single crystal phase transition of a nicotine salt monitored using temperature dependent single crystal X-ray diffraction
Authors of publication	Angevine, Devin J.; Mitchell, Travis; Zhang, Xiaotong; Benedict, Jason B.
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	15
Pages of publication	2181 - 2184
a	9.9691 ± 0.0004 Å
b	11.552 ± 0.0004 Å
c	13.8196 ± 0.0005 Å
α	90°
β	101.995 ± 0.001°
γ	90°
Cell volume	1556.76 ± 0.1 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0379
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0844
Weighted residual factors for all reflections included in the refinement	0.0874
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
283216 (current)	2023-05-05	cif/ Updating files of 7246467, 7246468 Original log message: Adding full bibliography for 7246467--7246468.cif.	7246468.cif
281950	2023-03-21	cif/ Adding structures of 7246467, 7246468 via cif-deposit CGI script.	7246468.cif