Crystallography Open Database

Information card for entry 4513307

Preview

Coordinates	4513307.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H9 N
Calculated formula	C13 H9 N
SMILES	n1c2ccccc2cc2ccccc12
Title of publication	Expanding the Scope of Molecular Mixed Crystals Enabled by Three Component Solid Solutions
Authors of publication	Lusi, Matteo; Vitorica-Yrezabal, Inigo J.; Zaworotko, Michael J.
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	8
Pages of publication	4098
a	11.183 ± 0.005 Å
b	5.9341 ± 0.0012 Å
c	13.59 ± 0.004 Å
α	90°
β	99.84 ± 0.04°
γ	90°
Cell volume	888.6 ± 0.5 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	0.4477
Residual factor for significantly intense reflections	0.2058
Weighted residual factors for significantly intense reflections	0.3984
Weighted residual factors for all reflections included in the refinement	0.5748
Goodness-of-fit parameter for all reflections included in the refinement	0.931
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
154543 (current)	2015-09-05	cif/ Updating files of 4513301, 4513302, 4513303, 4513304, 4513305, 4513306, 4513307, 4513308, 4513309, 4513310, 4513311, 4513312, 4513313, 4513314, 4513315, 4513316, 4513317, 4513318, 4513319, 4513320, 4513321, 4513322 Original log message: Adding full bibliography for 4513301--4513322.cif.	4513307.cif
139565	2015-06-25	cif/ Adding structures of 4513307 via cif-deposit CGI script.	4513307.cif