Crystallography Open Database

Information card for entry 1508174

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Structure parameters

Common name	6MesDACCF3Styrene
Formula	C33 H35 F3 N2 O2
Calculated formula	C33 H35 F3 N2 O2
SMILES	N1(C2(N(C(=O)C(C1=O)(C)C)c1c(cc(cc1C)C)C)C[C@H]2c1ccc(cc1)C(F)(F)F)c1c(cc(cc1C)C)C
Title of publication	Diamidocarbenes as versatile and reversible [2 + 1] cycloaddition reagents.
Authors of publication	Moerdyk, Jonathan P.; Bielawski, Christopher W.
Journal of publication	Nature chemistry
Year of publication	2012
Journal volume	4
Journal issue	4
Pages of publication	275 - 280
a	7.995 ± 0.005 Å
b	12.695 ± 0.005 Å
c	14.1 ± 0.005 Å
α	90 ± 0.005°
β	103.65 ± 0.005°
γ	90 ± 0.005°
Cell volume	1390.7 ± 1.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0961
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.1422
Weighted residual factors for all reflections included in the refinement	0.1762
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1508174.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508174.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508174.cif
62720	2012-07-09	cif/ Adding structures of 1508174 via cif-deposit CGI script.	1508174.cif