Crystallography Open Database

Information card for entry 4511561

Preview

Coordinates	4511561.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H25 N11 O16
Calculated formula	C23 H25 N11 O16
SMILES	c1c(c([O-])c(cc1N(=O)=O)N(=O)=O)N(=O)=O.c1c(c([O-])c(cc1N(=O)=O)N(=O)=O)N(=O)=O.C(=O)(C[N+](C)(C)C)[O-].c1[nH]cc[nH+]1.c1[nH]cc[nH+]1
Title of publication	Two Concomitant Polymorphs of a Supramolecular Model of the Asp···His···Ser Catalytic Triad
Authors of publication	MacDonald, John C.; Yigit, Mehmet V.; Mychajlonka, Kyle
Journal of publication	Crystal Growth & Design
Year of publication	2005
Journal volume	5
Journal issue	6
Pages of publication	2248
a	7.604 ± 0.008 Å
b	13.403 ± 0.004 Å
c	16.366 ± 0.008 Å
α	109.47 ± 0.03°
β	98.36 ± 0.06°
γ	99.17 ± 0.05°
Cell volume	1516.8 ± 1.9 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1103
Residual factor for significantly intense reflections	0.0778
Weighted residual factors for significantly intense reflections	0.2249
Weighted residual factors for all reflections included in the refinement	0.2537
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179662 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/15.	4511561.cif
119742	2014-07-08	cif/ Adding structures of 4511561 via cif-deposit CGI script.	4511561.cif