Crystallography Open Database

Information card for entry 4114998

Preview

Structure parameters

Formula	C21 H27 Cl N2 O6
Calculated formula	C21 H27 Cl N2 O6
SMILES	Cl(=O)(=O)(=O)[O-].O=C(c1c(c[n+](Cc2ccccc2)cc1)C(=O)N(C(C)C)C(C)C)C
Title of publication	Significant Enhancement of Electron Transfer Reduction of NAD+ Analogues by Complexation with Scandium Ion and the Detection of the Radical Intermediate-Scandium Ion Complex
Authors of publication	Shunichi Fukuzumi; Osamu Inada; Naoya Satoh; Tomoyoshi Suenobu; Hiroshi Imahori
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	9181 - 9188
a	14.8422 ± 0.0005 Å
b	12.5791 ± 0.0005 Å
c	24.829 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	4635.6 ± 0.3 Å³
Cell temperature	296.2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for significantly intense reflections	0.0775
Weighted residual factors for all reflections included in the refinement	0.1891
Goodness-of-fit parameter for all reflections included in the refinement	1.313
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4114998.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4114998.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114998.cif
88088	2013-09-02	smi/4 Adding SMILES with fixed common simple chemical species in subdir 4	4114998.cif
68383	2012-10-26	cif/ Adding structures of 4114998 via cif-deposit CGI script.	4114998.cif