Crystallography Open Database

Information card for entry 4031925

4031924 << 4031925 >> 4031926

Preview

Coordinates	4031925.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H47 Cl3 Cu N4 O2
Calculated formula	C55 H47 Cl3 Cu N4 O2
SMILES	C12=c3ccc4=Cc5ccc6=C(c7ccc8C(=c9ccc1[n]9[Cu](n34)(n78)[n]56)c1ccc(cc1)C(C)(C)C)c1c(cccc1)OCc1c(c(c(COc3c2cccc3)c(c1C)C)C)C.C(Cl)(Cl)Cl
Title of publication	Axial, Helical, and Planar Chirality in Directly Linked Basket-Handle Porphyrin Arrays.
Authors of publication	Gehrold, Andreas C.; Bruhn, Torsten; Bringmann, Gerhard
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	3
Pages of publication	1075 - 1088
a	17.844 ± 0.003 Å
b	16.028 ± 0.003 Å
c	16.127 ± 0.003 Å
α	90°
β	93.772 ± 0.005°
γ	90°
Cell volume	4602.4 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.1174
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.1541
Weighted residual factors for all reflections included in the refinement	0.1889
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
177262 (current)	2016-03-04	cif/ Adding structures of 4031925 via cif-deposit CGI script.	4031925.cif