Crystallography Open Database

Information card for entry 4506627

Preview

Coordinates	4506627.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H8 N4 O
Calculated formula	C13 H8 N4 O
Title of publication	Adducts of TCNQ with Neutral Nitrogen Bases. Their Rationalization in Terms of Intermolecular Charge-Transfer (CT) or Electron Donor‒Acceptor (EDA) Interactions
Authors of publication	Bertolasi, Valerio; Gilli, Paola; Gilli, Gastone
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	10
Pages of publication	4758
a	7.7288 ± 0.0002 Å
b	8.6397 ± 0.0003 Å
c	9.7439 ± 0.0003 Å
α	74.0993 ± 0.0012°
β	81.4628 ± 0.0013°
γ	63.8558 ± 0.0015°
Cell volume	561.44 ± 0.03 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0603
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.0971
Weighted residual factors for all reflections included in the refinement	0.1081
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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