Crystallography Open Database

Information card for entry 7221827

Preview

Coordinates	7221827.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cyt:phen
Chemical name	Cytosine:1,-10-phenanthroline
Formula	C16 H13 N5 O
Calculated formula	C16 H13 N5 O
SMILES	[nH]1c(=O)nc(cc1)N.c1ccc2ccc3cccnc3c2n1
Title of publication	Co-crystallisation of cytosine with 1,10-phenanthroline: computational screening and experimental realisation
Authors of publication	Hoxha, Kreshnik; Case, David H.; Day, Graeme M.; Prior, Timothy J.
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	37
Pages of publication	7130
a	20.765 ± 0.002 Å
b	9.4741 ± 0.0005 Å
c	14.1307 ± 0.0013 Å
α	90°
β	101.612 ± 0.008°
γ	90°
Cell volume	2723 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1033
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1524
Weighted residual factors for all reflections included in the refinement	0.1684
Goodness-of-fit parameter for all reflections included in the refinement	0.865
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
171068 (current)	2015-12-09	cif/ Updating files of 7221827 Original log message: Adding full bibliography for 7221827.cif.	7221827.cif
153533	2015-08-20	cif/ Adding structures of 7221827 via cif-deposit CGI script.	7221827.cif