Crystallography Open Database

Information card for entry 7225453

Preview

Coordinates	7225453.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H54 Cl N5 O5
Calculated formula	C32 H54 Cl N5 O5
SMILES	[Cl-].C(=N\O)/c1cc(C=NO)ccc1.c1(/C=N/O)cc(ccc1)C=NO.C(CCC)[N+](CCCC)(CCCC)CCCC.O
Title of publication	Anion assisted conformationally guided self-assemblies of multi-component cocrystals of dioxime
Authors of publication	Tarai, Arup; Baruah, Jubaraj B.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	29
Pages of publication	5482
a	19.3315 ± 0.0009 Å
b	8.5518 ± 0.0004 Å
c	22.8978 ± 0.001 Å
α	90°
β	95.077 ± 0.003°
γ	90°
Cell volume	3770.6 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2428
Residual factor for significantly intense reflections	0.0688
Weighted residual factors for significantly intense reflections	0.1234
Weighted residual factors for all reflections included in the refinement	0.1632
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
185260 (current)	2016-08-07	cif/ Updating files of 7225451, 7225452, 7225453 Original log message: Adding full bibliography for 7225451--7225453.cif.	7225453.cif
183372	2016-06-11	cif/ Adding structures of 7225451, 7225452, 7225453 via cif-deposit CGI script.	7225453.cif