Crystallography Open Database

Information card for entry 4343606

Preview

Coordinates	4343606.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H10 N2 O
Calculated formula	C14 H10 N2 O
SMILES	O=c1[nH]c2c(cc1)c(ccc2)c1ccncc1
Title of publication	Selection for a Single Self-Assembled Macrocycle from a Hybrid Metal-Ligand Hydrogen-Bonded (MLHB) Ligand Subunit.
Authors of publication	Sommer, Samantha K.; Henle, Ernst A.; Zakharov, Lev N.; Pluth, Michael D.
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	14
Pages of publication	6910 - 6916
a	7.7275 ± 0.0011 Å
b	8.7217 ± 0.0012 Å
c	8.9532 ± 0.0012 Å
α	69.2 ± 0.003°
β	74.194 ± 0.003°
γ	75.677 ± 0.003°
Cell volume	535.09 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0517
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.1129
Weighted residual factors for all reflections included in the refinement	0.1195
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4343606.cif
152833	2015-08-05	cif/ Updating files of 4343606 Original log message: Adding full bibliography for 4343606.cif.	4343606.cif
141428	2015-07-09	cif/ Adding structures of 4343606 via cif-deposit CGI script.	4343606.cif