Crystallography Open Database

Information card for entry 4509393

Preview

Coordinates	4509393.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H14 N6 O3
Calculated formula	C15 H14 N6 O3
SMILES	n1ccc(cc1)NC(=O)N1CCN(C1=O)C(=O)Nc1ccncc1
Title of publication	Microporous Nanotubular Self-Assembly of a Molecular Chair
Authors of publication	Adarsh, N. N.; Kumar, D. Krishna; Dastidar, Parthasarathi
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	7
Pages of publication	2979
a	7.2294 ± 0.0014 Å
b	18.691 ± 0.004 Å
c	11.068 ± 0.002 Å
α	90°
β	102.415 ± 0.003°
γ	90°
Cell volume	1460.6 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0845
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.147
Weighted residual factors for all reflections included in the refinement	0.1595
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
179629 (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 4/50/93.	4509393.cif
97257	2014-01-29	cif/ Adding structures of 4509393 via cif-deposit CGI script.	4509393.cif