Crystallography Open Database

Information card for entry 4500070

Preview

Coordinates	4500070.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26.5 H25.5 N4.5 O1.5
Calculated formula	C26.5 H25.5 N4.5 O1.5
SMILES	C12(c3cc(ccc3c3ccc(cc13)N)N)c1cc(ccc1c1ccc(cc21)N)N.CN(C)C=O.O
Title of publication	Molecular Tectonics. Hydrogen-Bonded Networks Built from Tetra- and Hexaanilines
Authors of publication	Dominic Laliberté,; Thierry Maris; Eric Demers; Fatima Helzy; Mathieu Arseneault; James D. Wuest
Journal of publication	Cryst. Growth & Design
Year of publication	2005
Journal volume	5
Pages of publication	1451 - 1456
a	10.6545 ± 0.0019 Å
b	14.404 ± 0.003 Å
c	29.086 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	4463.8 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0879
Residual factor for significantly intense reflections	0.07
Weighted residual factors for significantly intense reflections	0.2008
Weighted residual factors for all reflections included in the refinement	0.2314
Goodness-of-fit parameter for all reflections included in the refinement	1.232
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4500070.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4500070.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4500070.cif
26817	2011-09-26	../uploads/cif-deposit/cod/cif Adding structures of 4500068, 4500069, 4500070, 4500071, 4500072 via cif-deposit CGI script.	4500070.cif