Crystallography Open Database

Information card for entry 1507216

Preview

Coordinates	1507216.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 N6 O10
Calculated formula	C22 H16 N6 O10
SMILES	c1(ccncc1)c1ccncc1.c1(ccc(N(=O)=O)cc1N(=O)=O)O.c1(ccc(N(=O)=O)cc1N(=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	15.0526 ± 0.0009 Å
b	7.086 ± 0.001 Å
c	22.0077 ± 0.0003 Å
α	90°
β	90 ± 0.2°
γ	90°
Cell volume	2347.4 ± 0.4 Å³
Cell temperature	296.1 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for significantly intense reflections	0.047
Weighted residual factors for all reflections included in the refinement	0.058
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
176435 (current)	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.	1507216.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507216.cif
53748	2012-04-20	cif/ Adding structures of 1507216 via cif-deposit CGI script.	1507216.cif