Crystallography Open Database

Information card for entry 1501609

Preview

Coordinates	1501609.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H16 N4 S4
Calculated formula	C29 H16 N4 S4
SMILES	S=C=Nc1ccc(cc1)C(c1ccc(cc1)N=C=S)(c1ccc(cc1)N=C=S)c1ccc(cc1)N=C=S
Title of publication	Molecular tectonics - Use of urethanes and ureas derived from tetraphenylmethane and tetraphenylsilane to build porous chiral hydrogenbonded networks
Authors of publication	Dominic Laliberté; Thierry Maris; James D. Wuest
Journal of publication	Can. J. Chem.
Year of publication	2004
Journal volume	82
Pages of publication	386 - 398
a	11.649 ± 0.0001 Å
b	11.4547 ± 0.0001 Å
c	20.5132 ± 0.0001 Å
α	90°
β	95.89°
γ	90°
Cell volume	2722.74 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0711
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1727
Weighted residual factors for all reflections included in the refinement	0.181
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1501609.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1501609.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501609.cif
26832	2011-09-26	../uploads/cif-deposit/cod/cif Adding structures of 1501609, 1501610, 1501611, 1501612, 1501613, 1501614 via cif-deposit CGI script.	1501609.cif