Crystallography Open Database

Information card for entry 7052624

Preview

Coordinates	7052624.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Hexaphenylmelem
Chemical name	Hexaphenylmelem
Formula	C45 H39 N13 O6
Calculated formula	C45 H39 N13 O6
SMILES	n1c(nc2nc(nc3nc(nc1n23)N(c1ccccc1)c1ccccc1)N(c1ccccc1)c1ccccc1)N(c1ccccc1)c1ccccc1.O=N(=O)C.O=N(=O)C.O=N(=O)C
Title of publication	A series of aryl-/alkyl-substituted melems
Authors of publication	Schwarzer, Anke; Kroke, Edwin
Journal of publication	New Journal of Chemistry
Year of publication	2011
Journal volume	35
Journal issue	4
Pages of publication	953
a	8.3533 ± 0.0012 Å
b	15.991 ± 0.002 Å
c	17.814 ± 0.003 Å
α	111.035 ± 0.007°
β	95.13 ± 0.008°
γ	95.873 ± 0.006°
Cell volume	2188.8 ± 0.6 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2634
Residual factor for significantly intense reflections	0.0868
Weighted residual factors for significantly intense reflections	0.1924
Weighted residual factors for all reflections included in the refinement	0.2678
Goodness-of-fit parameter for all reflections included in the refinement	0.967
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
180080 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/26.	7052624.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052624.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052624.cif
21242	2011-06-22	../uploads/cif-deposit/cod/cif Adding structures of 7052623, 7052624, 7052625, 7052626 via cif-deposit CGI script.	7052624.cif