Crystallography Open Database

Information card for entry 4510553

Preview

Coordinates	4510553.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,5-bis(salicylidene)carbohydrazide monohydrate
Formula	C15 H16 N4 O4
Calculated formula	C15 H16 N4 O4
SMILES	c1(ccccc1/C=N/NC(=O)N/N=C/c1c(cccc1)O)O.O
Title of publication	Multiple Solid Forms of 1,5-Bis(salicylidene)carbohydrazide: Polymorph-Modulated Thermal Reactivity
Authors of publication	Rubčić, Mirta; Galić, Nives; Halasz, Ivan; Jednačak, Tomislav; Judaš, Nenad; Plavec, Janez; Šket, Primož; Novak, Predrag
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	6
Pages of publication	2900
a	4.5443 ± 0.0005 Å
b	12.2026 ± 0.0015 Å
c	27.359 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1517.1 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.091
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.1136
Weighted residual factors for all reflections included in the refinement	0.1292
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
179652 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/05.	4510553.cif
119073	2014-07-05	cif/ Updating files of 4510550, 4510551, 4510552, 4510553 Original log message: Adding full bibliography for 4510550--4510553.cif.	4510553.cif
112329	2014-05-01	cif/ Adding structures of 4510550, 4510551, 4510552, 4510553 via cif-deposit CGI script.	4510553.cif