Crystallography Open Database

Information card for entry 4086968

Preview

Coordinates	4086968.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H25 Br2 Cl2 N3 O Pd
Calculated formula	C21 H25 Br2 Cl2 N3 O Pd
SMILES	[Pd](Br)(Br)(=C1N(c2ccccc2N1C(C)C)C(C)C)=C1Oc2c(N1)cccc2.C(Cl)Cl
Title of publication	Donor Strength Determination of Benzoxazolin-2-ylidene, Benzobisoxazolin-2-ylidene, and Their Isocyanide Precursors by 13C NMR Spectroscopy of Their PdII and AuI Complexes
Authors of publication	Meier, Martin; Tan, Tristan Tsai Yuan; Hahn, F. Ekkehardt; Huynh, Han Vinh
Journal of publication	Organometallics
Year of publication	2017
Journal volume	36
Journal issue	2
Pages of publication	275
a	9.0934 ± 0.0013 Å
b	9.9794 ± 0.0015 Å
c	14.098 ± 0.002 Å
α	81.042 ± 0.005°
β	78.122 ± 0.004°
γ	81.507 ± 0.005°
Cell volume	1227.8 ± 0.3 Å³
Cell temperature	99 ± 2 K
Ambient diffraction temperature	99 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0272
Residual factor for significantly intense reflections	0.0223
Weighted residual factors for significantly intense reflections	0.0561
Weighted residual factors for all reflections included in the refinement	0.058
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
191283 (current)	2017-02-04	cif/ Adding structures of 4086968, 4086969, 4086970, 4086971 via cif-deposit CGI script.	4086968.cif