Crystallography Open Database

Information card for entry 4126557

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Structure parameters

Common name	DAC-Benzene
Formula	C30 H34 N2 O2
Calculated formula	C30 H34 N2 O2
SMILES	O=C1N(c2c(cc(cc2C)C)C)C2(N(c3c(cc(cc3C)C)C)C(=O)C1(C)C)C=CC=CC=C2
Title of publication	Photochemically Switching Diamidocarbene Spin States Leads to Reversible Büchner Ring Expansions.
Authors of publication	Perera, Tharushi A.; Reinheimer, Eric W.; Hudnall, Todd W.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	8.516 ± 0.0002 Å
b	20.1012 ± 0.0005 Å
c	14.0241 ± 0.0004 Å
α	90°
β	94.461 ± 0.002°
γ	90°
Cell volume	2393.4 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0547
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1243
Weighted residual factors for all reflections included in the refinement	0.1335
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4126557.cif
201780	2017-10-06	cif/ Adding structures of 4126557, 4126558 via cif-deposit CGI script.	4126557.cif