Crystallography Open Database

Information card for entry 4511562

Preview

Coordinates	4511562.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	33.908 ± 0.007 Å
b	7.765 ± 0.001 Å
c	25.389 ± 0.006 Å
α	90°
β	114.74 ± 0.02°
γ	90°
Cell volume	6071 ± 2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0735
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1322
Weighted residual factors for all reflections included in the refinement	0.1458
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	4511562.cif
119743	2014-07-08	cif/ Adding structures of 4511562 via cif-deposit CGI script.	4511562.cif