Crystallography Open Database

Information card for entry 7222447

Preview

Coordinates	7222447.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 N5 O
Calculated formula	C16 H13 N5 O
SMILES	c1ccc2ccc3cccnc3c2n1.c1(=O)[nH]ccc(n1)N
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	20.798 ± 0.002 Å
b	9.502 ± 0.0005 Å
c	14.4536 ± 0.0016 Å
α	90°
β	100.8 ± 0.009°
γ	90°
Cell volume	2805.8 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1417
Residual factor for significantly intense reflections	0.0663
Weighted residual factors for significantly intense reflections	0.1522
Weighted residual factors for all reflections included in the refinement	0.1796
Goodness-of-fit parameter for all reflections included in the refinement	0.815
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
193656 (current)	2017-03-04	cif/7: Fixing Z values and formulae	7222447.cif
160725	2015-10-07	cif/ Adding structures of 7222447 via cif-deposit CGI script.	7222447.cif