Crystallography Open Database

Information card for entry 4501621

Preview

Coordinates	4501621.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H80 N16 O12
Calculated formula	C78 H82 N16 O12
Title of publication	Multicomponent Hydrogen-Bonding Salts Constructed from Tris(2-benzimidazylmethyl)amine and Various Carboxylic Acids: Role of Benzimidazolium-Carboxylate Supramolecular Heterosynthons on Network Assembly
Authors of publication	Ji, Bao-Ming; Deng, Dong-Sheng; Ma, Ning; Miao, Shao-Bin; Yang, Xiao-Gang; Ji, Li-Guo; Du, Miao
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	7
Pages of publication	3060
a	11.266 ± 0.004 Å
b	13.668 ± 0.005 Å
c	25.863 ± 0.009 Å
α	95.732 ± 0.004°
β	97.208 ± 0.004°
γ	106.332 ± 0.004°
Cell volume	3753 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0862
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1203
Weighted residual factors for all reflections included in the refinement	0.1444
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179547 (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 4/50/16.	4501621.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501621.cif
35994	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4501621 via cif-deposit CGI script.	4501621.cif