Crystallography Open Database

Information card for entry 4088119

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Structure parameters

Formula	C32 H48 Br N3 O3
Calculated formula	C32 H48 Br N3 O3
SMILES	[Br-].n1(c[n+](cc1)CC(=O)Nc1c(cccc1C(C)C)C(C)C)Cc1c(O)c(cc(c1)C(C)(C)C)C(C)(C)C.O
Title of publication	Brønsted Base-Induced Rearrangement and Nucleophilic Addition of O/N-Functionalized NHCs and Relative Group 4 Metal Complexes for Ethylene Polymerization Catalysis
Authors of publication	Wan, Li; Zhang, Dao
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	2
Pages of publication	138
a	9.591 ± 0.002 Å
b	10.87 ± 0.003 Å
c	16.325 ± 0.004 Å
α	74.296 ± 0.004°
β	76.993 ± 0.004°
γ	87.31 ± 0.004°
Cell volume	1596.2 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0793
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1451
Weighted residual factors for all reflections included in the refinement	0.1705
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4088119.cif
237296	2019-11-24	cif/ Adding structures of 4088119, 4088120, 4088121, 4088122 via cif-deposit CGI script.	4088119.cif