Crystallography Open Database

Information card for entry 4326079

Preview

Coordinates	4326079.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H56 F6 N4 O8 S4
Calculated formula	C54 H56 F6 N4 O8 S4
Title of publication	Extra Large Macrocycle: 40-Membered Macrocycle via 2:2 Cyclization and Its Dimercury(II) Complex
Authors of publication	Daram Jung; Rie Chamura; Yoichi Habata; Shim Sung Lee
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	8392 - 8396
a	8.5075 ± 0.0005 Å
b	11.7799 ± 0.0007 Å
c	13.6194 ± 0.0007 Å
α	98.079 ± 0.003°
β	96.774 ± 0.002°
γ	95.124 ± 0.003°
Cell volume	1334.12 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1226
Residual factor for significantly intense reflections	0.1068
Weighted residual factors for significantly intense reflections	0.2439
Weighted residual factors for all reflections included in the refinement	0.2548
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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
179363 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/60.	4326079.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4326079.cif
47120	2012-03-22	../uploads/cif-deposit/cod/cif Adding structures of 4326079 via cif-deposit CGI script.	4326079.cif