Crystallography Open Database

Information card for entry 1556383

Preview

Coordinates	1556383.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C99 H102 N9 O6 P Zn3
Calculated formula	C99 H102 N9 O6 P Zn3
SMILES	c1(ccc[n](c1)[Zn]123[N](c4c(cccc4)[N]1=Cc1c(O3)c(ccc1)C(C)(C)C)=Cc1cccc(c1O2)C(C)(C)C)P(c1ccc[n](c1)[Zn]123[N](c4c(cccc4)[N]1=Cc1c(O3)c(ccc1)C(C)(C)C)=Cc1cccc(c1O2)C(C)(C)C)c1ccc[n](c1)[Zn]123[N](c4c(cccc4)[N]1=Cc1c(O3)c(ccc1)C(C)(C)C)=Cc1cccc(c1O2)C(C)(C)C
Title of publication	Conformational studies of ligand-template assemblies and the consequences for encapsulation of rhodium complexes and hydroformylation catalysis
Authors of publication	Jacobs, Ivo; van Duin, Adri C. T.; Kleij, Arjan W.; Kuil, Mark; Tooke, Duncan M.; Spek, Anthony L.; Reek, Joost N. H.
Journal of publication	Catalysis Science & Technology
Year of publication	2013
Journal volume	3
Journal issue	8
Pages of publication	1955
a	20.8644 ± 0.0004 Å
b	20.8644 ± 0.0004 Å
c	52.9489 ± 0.0013 Å
α	90°
β	90°
γ	120°
Cell volume	19961.8 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	165
Hermann-Mauguin space group symbol	P -3 c 1
Hall space group symbol	-P 3 2"c
Residual factor for all reflections	0.0746
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1105
Weighted residual factors for all reflections included in the refinement	0.1185
Goodness-of-fit parameter for all reflections included in the refinement	1.179
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
244413 (current)	2019-11-28	cif/ Adding structures of 1556383 via cif-deposit CGI script.	1556383.cif