Crystallography Open Database

Information card for entry 7113595

Preview

Coordinates	7113595.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50.6 H60.4 N24 O6.8
Calculated formula	C70.6 H56.4 N24 O10.8
Title of publication	Excavations in molecular crystals
Authors of publication	Le Fur, Erwan; Demers, Eric; Maris, Thierry; Wuest, James D.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2003
Journal issue	24
Pages of publication	2966 - 2967
a	25.649 ± 0.0006 Å
b	25.649 ± 0.0006 Å
c	11.942 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	7856.3 ± 0.4 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.3808
Residual factor for significantly intense reflections	0.1196
Weighted residual factors for significantly intense reflections	0.3102
Weighted residual factors for all reflections included in the refinement	0.3579
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Duplicate of	7103905
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
210493 (current)	2018-09-06	cif/7/ Updating bibliography in entries 7103904-7103905, 7113594-7113595. Marking entries 7113594-7113595 as duplicates of entries 7103904-7103905.	7113595.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7113595.cif
115150	2014-06-02	cif/ Adding structures of 7113594, 7113595 via cif-deposit CGI script.	7113595.cif