Crystallography Open Database

Information card for entry 4503816

Preview

Coordinates	4503816.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2:1 Complex of 4HBA + BPEA
Chemical name	2:1 Complex of 4-hydroxybenzoic acid and 1,2-bis(4-pyridine)ethane
Formula	C26 H24 N2 O6
Calculated formula	C26 H24 N2 O6
Title of publication	Hierarchy of Supramolecular Synthons: Persistent Carboxylic Acid···Pyridine Hydrogen Bonds in Cocrystals That also Contain a Hydroxyl Moiety
Authors of publication	Shattock, Tanise R.; Arora, Kapildev K.; Vishweshwar, Peddy; Zaworotko, Michael J.
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	12
Pages of publication	4533
a	7.367 ± 0.009 Å
b	23.716 ± 0.003 Å
c	12.552 ± 0.015 Å
α	90°
β	103.033 ± 0.002°
γ	90°
Cell volume	2137 ± 4 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0681
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1263
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
179573 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/38.	4503816.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4503816.cif
41786	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503816 via cif-deposit CGI script.	4503816.cif