Crystallography Open Database

Information card for entry 7044623

Preview

Coordinates	7044623.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H64 Cl4 F6 N4 P3
Calculated formula	C50 H64 Cl4 F6 N4 P3
SMILES	C1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=PP=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.C(Cl)Cl.C(Cl)Cl.[P](F)(F)(F)(F)(F)[F-]
Title of publication	A Modular Approach to Carbene-Stabilized Diphosphorus Species
Authors of publication	Doddi, Adinarayana; Bockfeld, Dirk; Zaretzke, Marc-Kevin; Kleeberg, Christian; Bannenberg, Thomas; Tamm, Matthias
Journal of publication	Dalton Transactions
Year of publication	2017
a	18.8778 ± 0.001 Å
b	16.6879 ± 0.0008 Å
c	17.4336 ± 0.0008 Å
α	90°
β	95.902 ± 0.004°
γ	90°
Cell volume	5463 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0679
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.126
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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