Crystallography Open Database

Information card for entry 4501268

Preview

Coordinates	4501268.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,3-adamantanedicarboxylic acid E-1,2-di(pyridine-4yl)diazene
Formula	C22 H23 N4 O4
Calculated formula	C22 H23 N4 O4
SMILES	C12(CC3CC(C1)CC(C2)(C3)C(=O)O)C(=O)O.c1(ccncc1)/N=N/c1ccncc1
Title of publication	Co-Crystals of 1,3-Adamantanedicarboxylic Acid with N-Oxide and Aza Compounds
Authors of publication	Manjare, Yogesh; Pedireddi, V. R.
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	11
Pages of publication	5079
a	6.3778 ± 0.0013 Å
b	25.714 ± 0.005 Å
c	6.5647 ± 0.0013 Å
α	90°
β	110.23 ± 0.03°
γ	90°
Cell volume	1010.2 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.1563
Residual factor for significantly intense reflections	0.0766
Weighted residual factors for significantly intense reflections	0.1857
Weighted residual factors for all reflections included in the refinement	0.2143
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
179543 (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 4/50/12.	4501268.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501268.cif
34831	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501267, 4501268, 4501269, 4501270, 4501271 via cif-deposit CGI script.	4501268.cif