Crystallography Open Database

Information card for entry 2104012

Preview

Coordinates	2104012.cif
Original IUCr paper	HTML

Structure parameters

Formula	C30 H22 N4 O8
Calculated formula	C30 H22 N4 O8
SMILES	c1(c(C(=O)[O-])cc(c(c1)C(=O)[O-])C(=O)O)C(=O)O.[nH+]1ccc(cc1)c1ccncc1.[nH+]1ccc(cc1)c1ccncc1
Title of publication	Variable-temperature neutron diffraction studies of the short, strong N···O hydrogen bonds in the 1:2 co-crystal of benzene-1,2,4,5-tetracarboxylic acid and 4,4'-bipyridyl
Authors of publication	Cowan, John A.; Howard, Judith A. K.; McIntyre, Garry J.; Lo, Samuel M.-F.; Williams, Ian D.
Journal of publication	Acta Crystallographica Section B
Year of publication	2003
Journal volume	59
Journal issue	6
Pages of publication	794 - 801
a	7.541 ± 0.001 Å
b	9.715 ± 0.001 Å
c	10.204 ± 0.001 Å
α	64.51 ± 0.01°
β	72.03 ± 0.01°
γ	76.08 ± 0.01°
Cell volume	636.79 ± 0.14 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1022
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1188
Weighted residual factors for all reflections included in the refinement	0.1249
Goodness-of-fit parameter for all reflections included in the refinement	1.276
Diffraction radiation probe	neutron
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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