Crystallography Open Database

Information card for entry 7226431

Preview

Coordinates	7226431.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H31 Cl N2 O5
Calculated formula	C31 H31 Cl N2 O5
SMILES	CCCCn1c2ccccc2[n+](c1)[C@@H](C(=O)OCC)[C@H](C1=C([O-])c2ccccc2C1=O)c1ccc(cc1)Cl.O.CCCCn1c2ccccc2[n+](c1)[C@H](C(=O)OCC)[C@@H](C1=C([O-])c2ccccc2C1=O)c1ccc(cc1)Cl.O
Title of publication	Formation of zwitterionic salts via three-component reaction of benzimidazolium bromides, aromatic aldehydes and 1,3-indanedione
Authors of publication	Jin, Gong; Sun, Jing; Yan, Chao Guo
Journal of publication	RSC Adv.
Year of publication	2016
a	9.1914 ± 0.0017 Å
b	12.057 ± 0.002 Å
c	13.832 ± 0.003 Å
α	71.029 ± 0.006°
β	80.098 ± 0.006°
γ	78.561 ± 0.006°
Cell volume	1411.2 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.116
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for significantly intense reflections	0.1598
Weighted residual factors for all reflections included in the refinement	0.1901
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
186118 (current)	2016-09-01	cif/ Adding structures of 7226428, 7226429, 7226430, 7226431 via cif-deposit CGI script.	7226431.cif