Crystallography Open Database

Information card for entry 1518615

Preview

Coordinates	1518615.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H50 N4 Ni O2
Calculated formula	C52 H50 N4 Ni O2
SMILES	[Ni]123[n]4c5ccc4=Cc4n1c(cc4)C1=c4[n]2c(cc4)C=c2n3c(=C5c3cc(ccc3OCc3c(c(c(c(c3C)C)COc3c1cc(cc3)C(C)(C)C)C)C)C(C)(C)C)cc2
Title of publication	Chiral and achiral basket-handle porphyrins: short synthesis and stereostructures of these versatile building blocks.
Authors of publication	Gehrold, Andreas C.; Bruhn, Torsten; Schneider, Heidi; Radius, Udo; Bringmann, Gerhard
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	2
Pages of publication	210 - 213
a	18.2078 ± 0.0017 Å
b	16.5273 ± 0.0017 Å
c	14.8317 ± 0.0014 Å
α	90°
β	98.447 ± 0.003°
γ	90°
Cell volume	4414.8 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0795
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1191
Weighted residual factors for all reflections included in the refinement	0.1293
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518615.cif
130396	2015-02-04	cif/ Adding structures of 1518615 via cif-deposit CGI script.	1518615.cif