Crystallography Open Database

Information card for entry 1552986

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Structure parameters

Formula	C46 H70 Br6 N2
Calculated formula	C46 H70 Br6 N2
SMILES	C1(C#CC2C(CC([N+]=2c2c(cccc2C(C)C)C(C)C)(C)C)(CC)CC)C(CC([N+]=1c1c(cccc1C(C)C)C(C)C)(C)C)(CC)CC.[Br-](Br)Br.Br[Br-]Br
Title of publication	Singlet carbenes as mimics for transition metals: synthesis of an air stable organic mixed valence compound [M2(C2)+˙; M = cyclic(alkyl)(amino)carbene]
Authors of publication	Jin, Liqun; Melaimi, Mohand; Liu, Liu; Bertrand, Guy
Journal of publication	Org. Chem. Front.
Year of publication	2014
Journal volume	1
Journal issue	4
Pages of publication	351
a	14.2658 ± 0.0009 Å
b	19.7423 ± 0.0012 Å
c	17.2861 ± 0.0013 Å
α	90°
β	104.823 ± 0.002°
γ	90°
Cell volume	4706.4 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0425
Residual factor for significantly intense reflections	0.0263
Weighted residual factors for significantly intense reflections	0.052
Weighted residual factors for all reflections included in the refinement	0.0565
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation probe	x-ray
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552986.cif
232932	2019-11-23	cif/ Adding structures of 1552985, 1552986, 1552987 via cif-deposit CGI script.	1552986.cif