Crystallography Open Database

Information card for entry 4121391

Preview

Coordinates	4121391.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H20 F20 N6 O2
Calculated formula	C51 H20 F20 N6 O2
SMILES	c12ccc(C(=c3ccc(C(=c4ccc(=C(c5ccn2c5c2c(cc[nH]2)C(=O)c2c(c(c(c(c2F)F)F)F)F)c2c(c(c(c(c2F)F)F)F)F)[nH]4)c2c(c(c(c(c2F)F)F)F)F)n3)c2c(c(c(c(c2F)F)F)F)F)[nH]1.C(=O)N(C)C
Title of publication	Macrocycle Contraction and Expansion of a Dihydrosapphyrin Isomer
Authors of publication	Yongshu Xie; Pingchun Wei; Xin Li; Tao Hong; Kai Zhang; Hiroyuki Furuta
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	19119 - 19122
a	15.064 ± 0.003 Å
b	9.7487 ± 0.0018 Å
c	30.825 ± 0.006 Å
α	90°
β	92.476 ± 0.003°
γ	90°
Cell volume	4522.6 ± 1.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0929
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1398
Weighted residual factors for all reflections included in the refinement	0.1631
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
179015 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/13.	4121391.cif
107598	2014-03-20	cif/ Adding structures of 4121391 via cif-deposit CGI script.	4121391.cif