Crystallography Open Database

Information card for entry 7117398

Preview

Coordinates	7117398.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 N3 O2.5
Calculated formula	C13 H12 N3 O2.5
Title of publication	An emissive and pH switchable hydrazone-based hydrogel
Authors of publication	Hai Qian; Ivan Aprahamian
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	11158
a	23.2307 ± 0.0011 Å
b	11.1515 ± 0.0005 Å
c	9.2568 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2398.04 ± 0.19 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	172.99 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 all reflections	0.0976
Residual factor for significantly intense reflections	0.0837
Weighted residual factors for significantly intense reflections	0.2561
Weighted residual factors for all reflections included in the refinement	0.269
Goodness-of-fit parameter for all reflections included in the refinement	1.108
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	7117398.cif
139952	2015-07-03	cif/ Adding structures of 7117398, 7117399 via cif-deposit CGI script.	7117398.cif