Crystallography Open Database

Information card for entry 4506034

Preview

Coordinates	4506034.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H34 I2 N7 O2
Calculated formula	C33 H33 I2 N7 O2
SMILES	[I-].[I-].O.O=CN(C)C.c1[nH]c2ccccc2[n+]1Cc1cc(Cn2c[nH+]c3ccccc23)cc(c1)Cn1c2ccccc2nc1
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	9.3543 ± 0.0006 Å
b	22.1377 ± 0.0015 Å
c	16.6022 ± 0.0011 Å
α	90°
β	104.228 ± 0.001°
γ	90°
Cell volume	3332.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0298
Residual factor for significantly intense reflections	0.0253
Weighted residual factors for significantly intense reflections	0.0576
Weighted residual factors for all reflections included in the refinement	0.0595
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	4506034.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506034.cif
57478	2012-05-18	cif/ Adding structures of 4506030, 4506031, 4506032, 4506033, 4506034, 4506035, 4506036, 4506037 via cif-deposit CGI script.	4506034.cif