Crystallography Open Database

Information card for entry 7051638

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Structure parameters

Formula	C32 H24 N6
Calculated formula	C32 H24 N6
SMILES	n1c(cccc1)c1nn(cc1)Cc1cc2c(cc1Cn1nc(c3ncccc3)cc1)cc1ccccc1c2
Title of publication	Further investigations into tetrahedral M4L6 cage complexes containing guest anions: new structures and NMR spectroscopic studies
Authors of publication	Tidmarsh, Ian S.; Taylor, Brian F.; Hardie, Michaele J.; Russo, Luca; Clegg, William; Ward, Michael D.
Journal of publication	New Journal of Chemistry
Year of publication	2009
Journal volume	33
Journal issue	2
Pages of publication	366
a	9.7446 ± 0.0009 Å
b	11.5028 ± 0.0011 Å
c	11.7836 ± 0.0011 Å
α	98.106 ± 0.006°
β	98.719 ± 0.006°
γ	100.454 ± 0.006°
Cell volume	1264.5 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0524
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.096
Weighted residual factors for all reflections included in the refinement	0.1041
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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