Crystallography Open Database

Information card for entry 1573485

Preview

Coordinates	1573485.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,2-bis(4-Pyridyl)ethane fumaric acid
Formula	C16 H16 N2 O4
Calculated formula	C16 H16 N2 O4
Title of publication	Managing negative linear compressibility and thermal expansion through steric hindrance: a case study of 1,2-bis(4'-pyridyl)ethane cocrystals.
Authors of publication	Patyk-Kaźmierczak, Ewa; Szymańska, Kornelia; Kaźmierczak, Michał
Journal of publication	IUCrJ
Year of publication	2025
Journal volume	12
Journal issue	1
a	16.6819 ± 0.0006 Å
b	4.7422 ± 0.0002 Å
c	19.6945 ± 0.0008 Å
α	90°
β	109.915 ± 0.004°
γ	90°
Cell volume	1464.84 ± 0.11 Å³
Cell temperature	165.05 ± 0.1 K
Ambient diffraction temperature	165.05 ± 0.1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0435
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.1112
Weighted residual factors for all reflections included in the refinement	0.116
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
296941 (current)	2024-12-21	cif/ Adding structures of 1573477, 1573478, 1573479, 1573480, 1573481, 1573482, 1573483, 1573484, 1573485, 1573486, 1573487, 1573488, 1573489, 1573490, 1573491, 1573492, 1573493, 1573494, 1573495, 1573496, 1573497, 1573498, 1573499, 1573500, 1573501, 1573502, 1573503, 1573504, 1573505, 1573506, 1573507, 1573508, 1573509, 1573510, 1573511, 1573512, 1573513, 1573514, 1573515, 1573516, 1573517, 1573518, 1573519, 1573520, 1573521, 1573522, 1573523, 1573524, 1573525, 1573526 via cif-deposit CGI script.	1573485.cif