Crystallography Open Database

Information card for entry 4500723

Preview

Coordinates	4500723.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H24 N2 O4
Calculated formula	C12 H24.648 N2 O4
Title of publication	Single-Crystal-to-Single-Crystal Transformation of Di(isopropylammonium) (Z,Z)-Muconate into the (E,E)-Muconate during One-Way Photoisomerization in the Solid State
Authors of publication	Nishizawa, Natsuko; Nakamura, Junya; Matsumoto, Akikazu
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	8
Pages of publication	3442
a	6.5022 ± 0.0014 Å
b	5.8929 ± 0.0016 Å
c	20.534 ± 0.006 Å
α	90°
β	94.839 ± 0.01°
γ	90°
Cell volume	784 ± 0.4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 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 all reflections	0.0942
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1187
Weighted residual factors for all reflections included in the refinement	0.1286
Goodness-of-fit parameter for all reflections included in the refinement	0.915
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179538 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/07.	4500723.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500723.cif
34607	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500723 via cif-deposit CGI script.	4500723.cif