Crystallography Open Database

Information card for entry 4028756

Preview

Coordinates	4028756.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H124 B22 Cl8 N4
Calculated formula	C74 H124 B22 Cl8 N4
Title of publication	Oxidation Products of Doubly Trimethylene-Bridged Tetrabenzyl p-Phenylenediamine Paracyclophane
Authors of publication	Almaz S. Jalilov; Lu Han; Stephen F. Nelsen; Ilia A. Guzei
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	11373 - 11381
a	12.1617 ± 0.0003 Å
b	15.3473 ± 0.0004 Å
c	24.094 ± 0.0005 Å
α	83.6615 ± 0.0014°
β	82.0615 ± 0.0014°
γ	79.8284 ± 0.0014°
Cell volume	4366.93 ± 0.18 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 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	0.1157
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.1305
Weighted residual factors for all reflections included in the refinement	0.1549
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4028756.cif
95087	2014-01-28	cif/ Adding structures of 4028756 via cif-deposit CGI script.	4028756.cif