Crystallography Open Database

Information card for entry 7127783

Preview

Coordinates	7127783.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H87 Cl9 N12
Calculated formula	C84 H87 Cl9 N12
SMILES	C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.c12c3c(c(c(C(=c4c(c(c(c5ccc(c6c(c(c(C(=c7c(c(c(c8ccc(c9c(c(c(=C(c%10c(c(c(c(cc1)nn2)[nH]%10)CC)CC)c1ccccc1)n9)CC)CC)nn8)n7)CC)CC)c1ccccc1)[nH]6)CC)CC)nn5)n4)CC)CC)c1ccccc1)[nH]3)CC)CC
Title of publication	Pyridazine-bridged expanded rosarin and semi-rosarinogen.
Authors of publication	Xu, Kui; Zhang, Xiaoshuai; Liu, Guopeng; Ma, Wanzun; Yin, Yu; Yin, Ying; Chen, Xi; Zhao, Xinyun; Sessler, Jonathan L.; Zhang, Zhan
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	12
Pages of publication	1486 - 1489
a	11.8725 ± 0.0002 Å
b	16.7463 ± 0.0003 Å
c	42.5496 ± 0.0008 Å
α	90°
β	94.892 ± 0.001°
γ	90°
Cell volume	8428.9 ± 0.3 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170.15 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	0.0895
Residual factor for significantly intense reflections	0.0768
Weighted residual factors for significantly intense reflections	0.2152
Weighted residual factors for all reflections included in the refinement	0.226
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
262518 (current)	2021-03-05	cif/ Updating files of 7127783 Original log message: Adding full bibliography for 7127783.cif.	7127783.cif
260864	2021-01-09	cif/ Adding structures of 7127783 via cif-deposit CGI script.	7127783.cif