Crystallography Open Database

Information card for entry 1507217

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Structure parameters

Formula	C22 H16 N6 O10
Calculated formula	C22 H16 N6 O10
SMILES	c1(c(ccc(c1)N(=O)=O)N(=O)=O)O.n1ccc(c2ccncc2)cc1.c1(c(ccc(N(=O)=O)c1)N(=O)=O)O
Title of publication	Bidentated Hydrogen Bond from [O−H···N−N···H−O] to [O-···+H−N−N−H+···-O] Structures in Solids
Authors of publication	Akutagawa, Tomoyuki; Uchimaru, Tadafumi; Sakai, Ken-ichi; Hasegawa, Tatsuo; Nakamura, Takayoshi
Journal of publication	The Journal of Physical Chemistry B
Year of publication	2003
Journal volume	107
Journal issue	26
Pages of publication	6248
a	4.93 ± 0.0004 Å
b	19.793 ± 0.001 Å
c	11.6871 ± 0.0007 Å
α	90°
β	92.022 ± 0.003°
γ	90°
Cell volume	1139.71 ± 0.13 Å³
Cell temperature	296.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.059
Weighted residual factors for all reflections included in the refinement	0.064
Goodness-of-fit parameter for all reflections included in the refinement	1.155
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1507217.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1507217.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507217.cif
53749	2012-04-20	cif/ Adding structures of 1507217 via cif-deposit CGI script.	1507217.cif