Crystallography Open Database

Information card for entry 4513301

Preview

Coordinates	4513301.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12.7 H8.7 N1.3
Calculated formula	C12.7 H8.7 N1.3
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	6.7215 ± 0.0009 Å
b	11.7132 ± 0.0009 Å
c	11.4928 ± 0.0009 Å
α	90°
β	95.001 ± 0.01°
γ	90°
Cell volume	901.39 ± 0.16 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	0.131
Residual factor for significantly intense reflections	0.0792
Weighted residual factors for significantly intense reflections	0.148
Weighted residual factors for all reflections included in the refinement	0.1705
Goodness-of-fit parameter for all reflections included in the refinement	1.131
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	4513301.cif
154543	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.	4513301.cif
139559	2015-06-25	cif/ Adding structures of 4513301 via cif-deposit CGI script.	4513301.cif