Crystallography Open Database

Information card for entry 4509831

Preview

Coordinates	4509831.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H8 N2 O4
Calculated formula	C14 H8 N2 O4
SMILES	N1(C(=O)c2cc(C(=O)O)ccc2C1=O)c1ccncc1
Title of publication	Cocrystal Controlled Solid-State Synthesis of a Thermally Stable Nicotinate Analogue That Sustains an Isostructural Series of Porous Metal−Organic Materials
Authors of publication	Perman, Jason A.; Dubois, Kevin; Nouar, Farid; Zoccali, Sandra; Wojtas, Łukasz; Eddaoudi, Mohamed; Larsen, Randy W.; Zaworotko, Michael J.
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	12
Pages of publication	5021
a	13.053 ± 0.005 Å
b	6.321 ± 0.003 Å
c	7.45 ± 0.003 Å
α	90°
β	98.47 ± 0.02°
γ	90°
Cell volume	608 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0464
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0709
Weighted residual factors for all reflections included in the refinement	0.0766
Goodness-of-fit parameter for all reflections included in the refinement	1.132
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179634 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/98.	4509831.cif
97515	2014-01-29	cif/ Adding structures of 4509831 via cif-deposit CGI script.	4509831.cif