Crystallography Open Database

Information card for entry 1515119

Preview

Coordinates	1515119.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H23 N7 O11
Calculated formula	C19 H23 N7 O11
SMILES	C(=O)(Nc1cc(cc(c1)N(=O)=O)N(=O)=O)Nc1cc(cc(c1)N(=O)=O)N(=O)=O.C(=O)(C)[O-].C[N+](C)(C)C
Title of publication	Changing and challenging times for service crystallography
Authors of publication	Coles, Simon J.; Gale, Philip A.
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	3
Pages of publication	683
a	9.537 ± 0.007 Å
b	11.248 ± 0.009 Å
c	12.439 ± 0.01 Å
α	107.701 ± 0.009°
β	97.463 ± 0.006°
γ	104.937 ± 0.01°
Cell volume	1196.4 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1108
Residual factor for significantly intense reflections	0.081
Weighted residual factors for significantly intense reflections	0.2357
Weighted residual factors for all reflections included in the refinement	0.2662
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515119.cif
110869	2014-04-20	cif/ Adding structures of 1515119, 1515120, 1515121 via cif-deposit CGI script.	1515119.cif