Crystallography Open Database

Information card for entry 4032016

4032015 << 4032016 >> 4032017

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Structure parameters

Formula	C28 H20 I4 N2 O
Calculated formula	C28 H20 I4 N2 O
SMILES	c1(c(c2ccc(cc2)OC)n2c(c3c1cccc3)[n+](c1c2cccc1)c1ccccc1)I.I[I-]I
Title of publication	Formation of Benzimidazoisoquinolinium and Benzimidazoisoindolinum Cyclic Systems by the Reaction of 2-(2-Alkynylphenyl)benzimidazoles with Iodine and Iodine-Iodine Interaction Including Halogen Bonding in Their Crystal Structures.
Authors of publication	Matsumoto, Shoji; Kikuchi, Shu; Norita, Naoto; Masu, Hyuma; Akazome, Motohiro
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	13
Pages of publication	5322 - 5329
a	9.1058 ± 0.0002 Å
b	14.9161 ± 0.0004 Å
c	21.2943 ± 0.0005 Å
α	90°
β	92.442 ± 0.001°
γ	90°
Cell volume	2889.63 ± 0.12 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0395
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.1143
Weighted residual factors for all reflections included in the refinement	0.1146
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4032016.cif
184167	2016-07-04	cif/ Adding structures of 4032016 via cif-deposit CGI script.	4032016.cif