Crystallography Open Database

Information card for entry 4036890

Preview

Coordinates	4036890.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59.27 H53.82 Cl4.36 O4.36
Calculated formula	C59.2727 Cl4.36364 O4.36364
Title of publication	Phenanthrylene-butadiynylene and Phenanthrylene-thienylene Macrocycles: Synthesis, Structure, and Properties.
Authors of publication	Phulwale, Bhimrao Vaijnath; Mishra, Sushil Kumar; Nečas, Marek; Mazal, Ctibor
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	15
Pages of publication	6244 - 6252
a	33.4222 ± 0.0008 Å
b	38.2066 ± 0.0009 Å
c	22.4745 ± 0.0006 Å
α	90°
β	103.762 ± 0.003°
γ	90°
Cell volume	27874.9 ± 1.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1758
Residual factor for significantly intense reflections	0.1491
Weighted residual factors for significantly intense reflections	0.4316
Weighted residual factors for all reflections included in the refinement	0.4537
Goodness-of-fit parameter for all reflections included in the refinement	1.935
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4036890.html