Crystallography Open Database

Information card for entry 1520411

1520410 << 1520411 >> 1520412

Preview

Coordinates	1520411.cif

Structure parameters

Formula	C15 H15 F N4 O
Calculated formula	C15 H15 F N4 O
SMILES	c1ccnc(n1)N1CCN(CC1)C(=O)c1ccc(cc1)F
Title of publication	C15H15FN4O
Authors of publication	Spencer, John; Patel, Hiren; Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	635
a	6.1453 ± 0.0002 Å
b	7.8485 ± 0.0002 Å
c	27.6153 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1331.92 ± 0.07 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	0.055
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.0887
Weighted residual factors for all reflections included in the refinement	0.0938
Goodness-of-fit parameter for all reflections included in the refinement	1.175
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.	1520411.cif
138905	2015-06-08	cif/ Adding structures of 1520411 via cif-deposit CGI script.	1520411.cif