Crystallography Open Database

Information card for entry 4032015

4032014 << 4032015 >> 4032016

Preview

Coordinates	4032015.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39.5 H30.5 I2 N4.5
Calculated formula	C39.5 H30.5 I2 N4.5
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	8.912 ± 0.0003 Å
b	10.0998 ± 0.0003 Å
c	38.1226 ± 0.0012 Å
α	90°
β	91.106 ± 0.001°
γ	90°
Cell volume	3430.75 ± 0.19 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0517
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.1179
Weighted residual factors for all reflections included in the refinement	0.1181
Goodness-of-fit parameter for all reflections included in the refinement	1.258
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
184166 (current)	2016-07-04	cif/ Adding structures of 4032015 via cif-deposit CGI script.	4032015.cif