Crystallography Open Database

Information card for entry 4517831

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Structure parameters

Common name	RJW_2_139
Formula	C62 H82 Fe2 N2 O Si2
Calculated formula	C62 H82 Fe2 N2 O Si2
SMILES	C12(C(=C(C3(c4ccccc4)[Fe]1(N(c1c(cccc1C(C)C)C(C)C)[Si](C)(C)C)[Fe]23N(c1c(cccc1C(C)C)C(C)C)[Si](C)(C)C)c1ccccc1)c1ccccc1)c1ccccc1.CCOCC
Title of publication	Bimetallic Mechanism for Alkyne Cyclotrimerization with a Two-Coordinate Fe Precatalyst
Authors of publication	Witzke, Ryan J.; Hait, Diptarka; Chakarawet, Khetpakorn; Head-Gordon, Martin; Tilley, T. Don
Journal of publication	ACS Catalysis
Year of publication	2020
Pages of publication	7800
a	12.131 ± 0.0007 Å
b	12.86 ± 0.0007 Å
c	18.9741 ± 0.0011 Å
α	89.775 ± 0.001°
β	87.91 ± 0.001°
γ	85.741 ± 0.001°
Cell volume	2949.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.95 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0416
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0987
Weighted residual factors for all reflections included in the refinement	0.1019
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4517831.cif
253631	2020-07-02	cif/ Adding structures of 4517831 via cif-deposit CGI script.	4517831.cif