Crystallography Open Database

Information card for entry 4516507

Preview

Coordinates	4516507.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	'(2Z)-2-(4-benzylpyridinium-1-yl-3-carboxy-1-hydroxyprop-2-en-1-olate Methanol solvate'
Formula	C16.25 H14.25 N O4.25
Calculated formula	C16.25 H14.25 N O4.25
Title of publication	Solid-State Supramolecular Chemistry of a Benzylpyridine-Functionalized Zwitterion: Polymorphism, Interconversion, and Porosity
Authors of publication	Loots, Leigh; O’Connor, James P.; le Roex, Tanya; Haynes, Delia A.
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	12
Pages of publication	5849
a	13.935 ± 0.001 Å
b	7.41 ± 0.0005 Å
c	14.532 ± 0.0011 Å
α	90°
β	97.066 ± 0.001°
γ	90°
Cell volume	1489.15 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0581
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1231
Weighted residual factors for all reflections included in the refinement	0.1311
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
231348 (current)	2019-11-22	cif/ Adding structures of 4516502, 4516503, 4516504, 4516505, 4516506, 4516507, 4516508 via cif-deposit CGI script.	4516507.cif