Crystallography Open Database

Information card for entry 4507808

Preview

Coordinates	4507808.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	DL-prolinium cocrystal of fumaric acid
Chemical name	RS-Pyrrolidinium-2-carboxylate (2E)-but-2-enedioate (2:1)
Formula	C14 H22 N2 O8
Calculated formula	C14 H22 N2 O8
Title of publication	Structural Study of Prolinium/Fumaric Acid Zwitterionic Cocrystals: Focus on Hydrogen-Bonding Pattern Involving Zwitterionic (Ionic) Heterosynthons
Authors of publication	Tilborg, Anaëlle; Leyssens, Tom; Norberg, Bernadette; Wouters, Johan
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	6
Pages of publication	2373
a	17.2025 ± 0.0006 Å
b	9.7993 ± 0.0003 Å
c	27.6106 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	4654.4 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P b c 21
Hall space group symbol	P 2c -2b
Residual factor for all reflections	0.058
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1212
Weighted residual factors for all reflections included in the refinement	0.1291
Goodness-of-fit parameter for all reflections included in the refinement	1.101
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4507808.cif
87088	2013-07-14	cif/ Adding structures of 4507808 via cif-deposit CGI script.	4507808.cif