Crystallography Open Database

Information card for entry 4036089

Preview

Coordinates	4036089.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	3g in manuscript
Formula	C84 H86 N4 O2 Si2
Calculated formula	C84 H86 N4 O2 Si2
SMILES	C(#C[Si](C1CCCCC1)(C1CCCCC1)C1CCCCC1)c1c2cc3c(cc2c(C#C[Si](C2CCCCC2)(C2CCCCC2)C2CCCCC2)c2cc4c(cc12)nc1c(c2ccccc2C(=O)c2ccccc12)n4)nc1c(c2ccccc2C(=O)c2ccccc12)n3
Title of publication	Azaacenodibenzosuberones.
Authors of publication	Brosius, Victor; Müller, Matthias; Borstelmann, Jan; Rominger, Frank; Freudenberg, Jan; Bunz, Uwe H. F.
Journal of publication	The Journal of organic chemistry
Year of publication	2019
a	34.619 ± 0.004 Å
b	12.3766 ± 0.001 Å
c	17.2734 ± 0.0017 Å
α	90°
β	105.698 ± 0.008°
γ	90°
Cell volume	7125 ± 1.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
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	0.1885
Residual factor for significantly intense reflections	0.0975
Weighted residual factors for significantly intense reflections	0.2377
Weighted residual factors for all reflections included in the refinement	0.3008
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
231013 (current)	2019-11-19	cif/ Adding structures of 4036083, 4036084, 4036085, 4036086, 4036087, 4036088, 4036089 via cif-deposit CGI script.	4036089.cif