Crystallography Open Database

Information card for entry 4114207

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Structure parameters

Formula	C26 H43 N5 O4 S2 Zr
Calculated formula	C26 H43 N5 O4 S2 Zr
SMILES	[Zr]123([O]=S(=O)(N2[C@@H]2CCCC[C@H]2N3S(=[O]1)(=O)c1ccc(cc1)C)c1ccc(cc1)C)(N(C)C)(N(C)C)[NH](C)C
Title of publication	Use of Group 4 Bis(sulfonamido) Complexes in the Intramolecular Hydroamination of Alkynes and Allenes
Authors of publication	Lutz Ackermann; Robert G. Bergman; Rebecca N. Loy
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	11956 - 11963
a	17.6761 ± 0.0006 Å
b	9.1902 ± 0.0003 Å
c	19.6839 ± 0.0007 Å
α	90°
β	103.483 ± 0.001°
γ	90°
Cell volume	3109.46 ± 0.18 Å³
Cell temperature	141.2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for all reflections included in the refinement	0.0455
Goodness-of-fit parameter for all reflections included in the refinement	1.243
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4114207.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4114207.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114207.cif
67492	2012-09-27	cif/ Adding structures of 4114207 via cif-deposit CGI script.	4114207.cif