Crystallography Open Database

Information card for entry 7027782

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Structure parameters

Formula	C44 H56 N2 O2
Calculated formula	C44 H56 N2 O2
SMILES	N(=C\c1cc(cc(c1O)C(C)(C)C)C(C)(C)C)/c1cccc(C)c1c1c(/N=C/c2cc(cc(c2O)C(C)(C)C)C(C)(C)C)cccc1C
Title of publication	Non-planar co-ordination of C2-symmetric biaryl-bridged Schiff-base ligands: well expressed chiral ligand environments for zirconium †
Authors of publication	Woodman, Paul R.; Munslow, Ian J.; Hitchcock, Peter B.; Scott, Peter
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	22
Pages of publication	4069
a	18.817 ± 0.002 Å
b	11.504 ± 0.002 Å
c	18.627 ± 0.002 Å
α	90°
β	105.337 ± 0.005°
γ	90°
Cell volume	3888.6 ± 0.9 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
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	0.1829
Residual factor for significantly intense reflections	0.0698
Weighted residual factors for significantly intense reflections	0.1534
Weighted residual factors for all reflections included in the refinement	0.1982
Goodness-of-fit parameter for all reflections included in the refinement	0.983
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
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7027782.cif
179983	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/77.	7027782.cif
95783	2014-01-28	cif/ Adding structures of 7027782, 7027783, 7027784 via cif-deposit CGI script.	7027782.cif