Crystallography Open Database

Information card for entry 7042699

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Coordinates	7042699.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H33 N P2
Calculated formula	C38 H33 N P2
SMILES	P(Cc1c(Nc2c(CP(c3ccccc3)c3ccccc3)cccc2)cccc1)(c1ccccc1)c1ccccc1
Title of publication	Benzylene-linked [PNP] scaffolds and their cyclometalated zirconium and hafnium complexes
Authors of publication	Sietzen, Malte; Batke, Sonja; Antoni, Patrick W.; Wadepohl, Hubert; Ballmann, Joachim
Journal of publication	Dalton Trans.
Year of publication	2017
a	10.66534 ± 0.00012 Å
b	12.26799 ± 0.00017 Å
c	13.5293 ± 0.00018 Å
α	111.462 ± 0.0012°
β	107.24 ± 0.0011°
γ	96.1928 ± 0.001°
Cell volume	1526.14 ± 0.04 Å³
Cell temperature	120 ± 1 K
Ambient diffraction temperature	120 ± 1 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	0.0598
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1049
Weighted residual factors for all reflections included in the refinement	0.1078
Goodness-of-fit parameter for all reflections included in the refinement	1.187
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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