Crystallography Open Database

Information card for entry 7714862

Preview

Coordinates	7714862.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H75 B2 Cl2 N7 P2
Calculated formula	C54 H75 B2 Cl2 N7 P2
SMILES	P1(N(B2N(C=CN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)P(Cl)N1B1N(C=CN1c1c(C(C)C)cccc1C(C)C)c1c(cccc1C(C)C)C(C)C)Cl.C(#N)C
Title of publication	Boron diamide derivatives containing N-N and N-P molecular fragments.
Authors of publication	Major, Christopher J.; Chen, Shi-Ming; Stephan, Douglas W.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	5
Pages of publication	2159 - 2166
a	13.3041 ± 0.0012 Å
b	12.6196 ± 0.0011 Å
c	33.56 ± 0.003 Å
α	90°
β	97.9 ± 0.006°
γ	90°
Cell volume	5581 ± 0.9 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
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	0.0807
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.1159
Goodness-of-fit parameter for all reflections included in the refinement	1.0533
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
289488 (current)	2024-02-04	cif/ Updating files of 7714859, 7714860, 7714861, 7714862 Original log message: Adding full bibliography for 7714859--7714862.cif.	7714862.cif
288586	2024-01-01	cif/ Adding structures of 7714859, 7714860, 7714861, 7714862 via cif-deposit CGI script.	7714862.cif