Crystallography Open Database

Information card for entry 4511553

Preview

Coordinates	4511553.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,7-Phenanthroline
Formula	C24 H16 N4
Calculated formula	C24 H16 N4
SMILES	c1ccc2ccc3c(cccn3)c2n1.c1ccc2ccc3c(cccn3)c2n1
Title of publication	Poly(pseudo)rotaxane-like Network Mediated by Hydrogen Bonds in the Solid-State Structure of 1,7-Phenanthroline
Authors of publication	Arora, Kapildev K.; Pedireddi, V. R.
Journal of publication	Crystal Growth & Design
Year of publication	2005
Journal volume	5
Journal issue	4
Pages of publication	1309
a	8.926 ± 0.002 Å
b	9.101 ± 0.002 Å
c	12.193 ± 0.003 Å
α	72.56 ± 0.01°
β	72.35 ± 0.01°
γ	88.1 ± 0.01°
Cell volume	898.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0568
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1059
Weighted residual factors for all reflections included in the refinement	0.1127
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
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.	4511553.cif
119736	2014-07-08	cif/ Adding structures of 4511553 via cif-deposit CGI script.	4511553.cif