Crystallography Open Database

Information card for entry 8103068

Preview

Coordinates	8103068.cif

Structure parameters

Chemical name	N'-(3-Phenylallylidene)isonicotinohydrazide-water (2:1): C~15~H~13~N~3~O~2~.H~2~O
Formula	C15 H14 N3 O1.5
Calculated formula	C15 H14 N3 O1.5
SMILES	c1cc(ccn1)C(=O)N/N=C/C=C/c1ccccc1.O
Title of publication	Refinement of the crystal structure of bis[N'-(3-phenylallylidene)isonicotinohydrazide] hydrate, 2C15H13N3O · H2O
Authors of publication	Liu-Shui Yan; De-He Huang; Yuan Chen
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	1
Pages of publication	135
a	12.7035 ± 0.0013 Å
b	11.0116 ± 0.0011 Å
c	10.0708 ± 0.001 Å
α	90°
β	105.438 ± 0.001°
γ	90°
Cell volume	1357.9 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0606
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.069
Weighted residual factors for all reflections included in the refinement	0.0775
Goodness-of-fit parameter for all reflections included in the refinement	0.993
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
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8103068.cif
125696	2014-10-22	cif/8 Fixing a few Z values and formulae	8103068.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103068.cif
28964	2011-11-02	../uploads/cif-deposit/cod/cif Adding structures of 8103068 via cif-deposit CGI script.	8103068.cif