Crystallography Open Database

Information card for entry 4511552

Preview

Coordinates	4511552.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,7-Phenanthroline + water + HCl
Formula	C24 H21 Cl N4 O2
Calculated formula	C24 H21 Cl N4 O2
SMILES	[Cl-].n1cccc2ccc3ncccc3c12.n1cccc2ccc3[nH+]cccc3c12.O.O
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	6.852 ± 0.001 Å
b	17.012 ± 0.001 Å
c	17.31 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2017.8 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0781
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1208
Weighted residual factors for all reflections included in the refinement	0.1335
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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.	4511552.cif
119735	2014-07-08	cif/ Adding structures of 4511552 via cif-deposit CGI script.	4511552.cif