Crystallography Open Database

Information card for entry 1540635

Preview

Coordinates	1540635.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H54 Br2 N4 O10 S2
Calculated formula	C48 H54 Br2 N4 O10 S2
SMILES	S(Cc1n(c2c(c1C(=O)OCC)c(c(O)c(Br)c2)C[NH+](C)C)C)c1ccccc1.S(Cc1n(c2c(c1C(=O)OCC)c(c(O)c(Br)c2)C[NH+](C)C)C)c1ccccc1.[O-]C(=O)/C=C/C(=O)[O-]
Title of publication	Role ofWater Molecules to the Electronic States of M-DNA
Authors of publication	Mizoguchi, Kenji; Sakamoto, Hirokazu
Journal of publication	Crystals
Year of publication	2015
Journal volume	5
Journal issue	4
Pages of publication	475
a	15.9728 ± 0.0012 Å
b	14.008 ± 0.001 Å
c	22.8933 ± 0.0017 Å
α	90°
β	109.716 ± 0.001°
γ	90°
Cell volume	4822 ± 0.6 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0507
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0715
Weighted residual factors for all reflections included in the refinement	0.0786
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
170839 (current)	2015-12-06	cif/ Adding structures of 1540635 via cif-deposit CGI script.	1540635.cif