Crystallography Open Database

Information card for entry 4028755

Preview

Coordinates	4028755.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H72 F12 N4 O4 Sb2
Calculated formula	C58 H72 F12 N4 O4 Sb2
SMILES	c1ccccc1CN1c2ccc(N(CCCN(Cc3ccccc3)c3ccc(cc3)N(Cc3ccccc3)CCC1)Cc1ccccc1)cc2.[F-][Sb](F)(F)(F)(F)F.O=C(C)C.O=C(C)C.[F-][Sb](F)(F)(F)(F)F.O=C(C)C.O=C(C)C
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	10.6821 ± 0.0003 Å
b	11.5613 ± 0.0003 Å
c	12.1911 ± 0.0003 Å
α	81.645 ± 0.0011°
β	83.7998 ± 0.0012°
γ	79.6147 ± 0.0011°
Cell volume	1460.02 ± 0.07 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0174
Residual factor for significantly intense reflections	0.0164
Weighted residual factors for significantly intense reflections	0.0411
Weighted residual factors for all reflections included in the refinement	0.0417
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4028755.cif
95085	2014-01-28	cif/ Adding structures of 4028755 via cif-deposit CGI script.	4028755.cif