Crystallography Open Database

Information card for entry 7127209

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Coordinates	7127209.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10.5 H6 Cl2 N5 O3 Re
Calculated formula	C10.5 H6 Cl2 N5 O3 Re
Title of publication	Tetrazine metallation boosts rate and regioselectivity of inverse electron demand Diels-Alder (iEDDA) addition of dienophiles.
Authors of publication	Schnierle, Marc; Blickle, Svenja; Filippou, Vasileios; Ringenberg, Mark R.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	80
Pages of publication	12033 - 12036
a	16.06 ± 0.0008 Å
b	13.0072 ± 0.0008 Å
c	13.9753 ± 0.0007 Å
α	90°
β	99.72 ± 0.006°
γ	90°
Cell volume	2877.5 ± 0.3 Å³
Cell temperature	135.01 K
Ambient diffraction temperature	135.01 K
Number of distinct elements	6
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	0.0888
Residual factor for significantly intense reflections	0.075
Weighted residual factors for significantly intense reflections	0.1901
Weighted residual factors for all reflections included in the refinement	0.225
Goodness-of-fit parameter for all reflections included in the refinement	1.0465
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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