Crystallography Open Database

Information card for entry 4500360

Preview

Coordinates	4500360.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 N O3
Calculated formula	C20 H21 N O3
SMILES	c1c(ccc2ccccc12)C(=O)[O-].c1(ccc(cc1)OC)C(C)[NH3+]
Title of publication	Crystal Structures and Solid-State Optical Properties of Supramolecular Organic Fluorophore Composed of 1D Columnar Network Structure Consisting of Fluorescent 2-Naphthalenecarboxylic Acid
Authors of publication	Nishiguchi, Noriaki; Sato, Tomohiro; Kinuta, Takafumi; Kuroda, Reiko; Matsubara, Yoshio; Imai, Yoshitane
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	3
Pages of publication	827
a	7.2024 ± 0.0005 Å
b	6.0955 ± 0.0004 Å
c	37.705 ± 0.003 Å
α	90°
β	90.524 ± 0.001°
γ	90°
Cell volume	1655.3 ± 0.2 Å³
Cell temperature	115 ± 2 K
Ambient diffraction temperature	115 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.053
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.1192
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179534 (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 4/50/03.	4500360.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500360.cif
34465	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500358, 4500359, 4500360 via cif-deposit CGI script.	4500360.cif