Crystallography Open Database

Information card for entry 4500080

Preview

Coordinates	4500080.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H28 N4
Calculated formula	C53 H28 N4
SMILES	C12(c3c(c4c1cc(cc4)c1cc(ccc1)C#N)ccc(c3)c1cc(ccc1)C#N)c1c(c3c2cc(cc3)c2cc(ccc2)C#N)ccc(c1)c1cc(ccc1)C#N
Title of publication	Weakly Bonded Molecular Networks Built from Tetranitro and Tetracyanospirobifluorenes
Authors of publication	Eric Demers; Thierry Maris; Janie Cabana; Jean-Hugues Fournier; James D. Wuest
Journal of publication	Cryst. Growth & Design
Year of publication	2005
Journal volume	5
Pages of publication	1237 - 1245
a	13.2114 ± 0.0009 Å
b	13.2114 ± 0.0009 Å
c	21.539 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3759.4 ± 0.6 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	3
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0664
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1509
Weighted residual factors for all reflections included in the refinement	0.1517
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
179531 (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 4/50/00.	4500080.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4500080.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4500080.cif
26819	2011-09-26	../uploads/cif-deposit/cod/cif Adding structures of 4500075, 4500076, 4500077, 4500078, 4500079, 4500080 via cif-deposit CGI script.	4500080.cif