Crystallography Open Database

Information card for entry 4516504

Preview

Coordinates	4516504.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2Z)-2-(4-benzylpyridinium-1-yl-3-carboxy-1-hydroxyprop-2-en-1-olate
Formula	C16 H13 N O4
Calculated formula	C16 H13 N O4
SMILES	O=C(O)/C=C(\[n+]1ccc(Cc2ccccc2)cc1)C(=O)[O-]
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	8.6605 ± 0.0018 Å
b	8.2623 ± 0.0017 Å
c	36.966 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	2645.1 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1015
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.1305
Weighted residual factors for all reflections included in the refinement	0.1475
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
231348 (current)	2019-11-22	cif/ Adding structures of 4516502, 4516503, 4516504, 4516505, 4516506, 4516507, 4516508 via cif-deposit CGI script.	4516504.cif