Crystallography Open Database

Information card for entry 4506033

Preview

Coordinates	4506033.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H29 N9 O10
Calculated formula	C30 H27 N9 O10
SMILES	O=N(=O)[O-].O=N(=O)[O-].O.O=N(=O)[O-].c12ccccc1[nH]c[n+]2Cc1cc(Cn2c[nH+]c3ccccc23)cc(c1)Cn1c[nH+]c2ccccc12
Title of publication	Anion-Assisted Formation of Discrete Homodimeric and Heterotetrameric Assemblies by Benzene Based Protonated Heteroaryl Receptors
Authors of publication	Arunachalam, M.; Chakraborty, Sourav; Marivel, S.; Ghosh, Pradyut
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	4
Pages of publication	2097
a	9.4606 ± 0.0007 Å
b	10.5273 ± 0.0008 Å
c	17.5009 ± 0.0012 Å
α	79.28 ± 0.002°
β	76.871 ± 0.002°
γ	63.893 ± 0.002°
Cell volume	1516.85 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0683
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1302
Weighted residual factors for all reflections included in the refinement	0.1422
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
179596 (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 4/50/60.	4506033.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506033.cif
57478	2012-05-18	cif/ Adding structures of 4506030, 4506031, 4506032, 4506033, 4506034, 4506035, 4506036, 4506037 via cif-deposit CGI script.	4506033.cif