Crystallography Open Database

Information card for entry 1544285

Preview

Coordinates	1544285.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H10 N4
Calculated formula	C14 H10 N4
SMILES	n1(C)cnc2c1c1cccnc1c1ncccc21
Title of publication	A metal-mediated base pair that discriminates between the canonical pyrimidine nucleobases.
Authors of publication	Jash, Biswarup; Scharf, Philipp; Sandmann, Nikolas; Fonseca Guerra, Célia; Megger, Dominik A.; Müller, Jens
Journal of publication	Chemical science
Year of publication	2017
Journal volume	8
Journal issue	2
Pages of publication	1337 - 1343
a	9.3816 ± 0.0004 Å
b	6.7781 ± 0.0003 Å
c	16.9307 ± 0.0006 Å
α	90°
β	99.5145 ± 0.0011°
γ	90°
Cell volume	1061.8 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0617
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1287
Weighted residual factors for all reflections included in the refinement	0.1397
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
196349 (current)	2017-05-06	cif/ Updating files of 1544285 Original log message: Adding full bibliography for 1544285.cif.	1544285.cif
191506	2017-02-04	cif/ Updating files of 1544285 Original log message: Adding full bibliography for 1544285.cif.	1544285.cif
187305	2016-10-13	cif/ Adding structures of 1544285 via cif-deposit CGI script.	1544285.cif