Crystallography Open Database

Information card for entry 4077956

Preview

Coordinates	4077956.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H60 Cr P2 Pd
Calculated formula	C38 H60 Cr P2 Pd
SMILES	[Cr]123456789%10%11[c]%12([cH]1[cH]2[cH]3[cH]4%12)[P]([Pd](C)(C)[P](C15[CH]6=[CH]7[CH]8=[CH]9[CH]%10=[CH]%111)(C1CCCCC1)C1CCCCC1)(C1CCCCC1)C1CCCCC1
Title of publication	Synthesis and Reactivity of Palladium- and Platinum-Bridged Heterobimetallic [3]Trochrocenophanes
Authors of publication	Braunschweig, Holger; Friedrich, Maria; Radacki, Krzysztof; Wolf, Justin
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	8
Pages of publication	3027
a	11.268 ± 0.0014 Å
b	16.9992 ± 0.0018 Å
c	17.921 ± 0.002 Å
α	90°
β	95.335 ± 0.006°
γ	90°
Cell volume	3417.8 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0243
Residual factor for significantly intense reflections	0.021
Weighted residual factors for significantly intense reflections	0.0505
Weighted residual factors for all reflections included in the refinement	0.052
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
178668 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/79.	4077956.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077956.cif
57644	2012-05-18	cif/ Adding structures of 4077953, 4077954, 4077955, 4077956, 4077957, 4077958, 4077959 via cif-deposit CGI script.	4077956.cif