Crystallography Open Database

Information card for entry 7113594

Preview

Coordinates	7113594.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H60 N24 O8
Calculated formula	C53 H60 N24 O8
SMILES	c1(nc(Nc2ccc(C(c3ccc(cc3)Nc3nc(nc(n3)NCCOC(=O)C)N)(c3ccc(cc3)Nc3nc(nc(n3)NCCOC(=O)C)N)c3ccc(cc3)Nc3nc(nc(n3)NCCOC(=O)C)N)cc2)nc(n1)NCCOC(=O)C)N
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	25.6644 ± 0.0003 Å
b	25.6644 ± 0.0003 Å
c	12.2028 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	8037.5 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1568
Residual factor for significantly intense reflections	0.0824
Weighted residual factors for significantly intense reflections	0.1885
Weighted residual factors for all reflections included in the refinement	0.2306
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Duplicate of	7103904
Has coordinates	Yes
Has disorder	No
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.	7113594.cif
180249	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/35.	7113594.cif
115150	2014-06-02	cif/ Adding structures of 7113594, 7113595 via cif-deposit CGI script.	7113594.cif