Crystallography Open Database

Information card for entry 4121390

Preview

Coordinates	4121390.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52.5 H28.5 F20 N5 O2.5 S2.5
Calculated formula	C52.5 H28.5 F20 N5 O2.25 S2.25
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	12.6242 ± 0.0011 Å
b	13.2594 ± 0.0012 Å
c	17.3455 ± 0.0015 Å
α	82.796 ± 0.002°
β	80.942 ± 0.001°
γ	68.583 ± 0.001°
Cell volume	2662 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.2072
Residual factor for significantly intense reflections	0.0857
Weighted residual factors for significantly intense reflections	0.1829
Weighted residual factors for all reflections included in the refinement	0.2372
Goodness-of-fit parameter for all reflections included in the refinement	0.923
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4121390.cif
107597	2014-03-20	cif/ Adding structures of 4121390 via cif-deposit CGI script.	4121390.cif